1-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid

C54H64Cl3F3N12O6 — CID 159285748

IUPAC1-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(CC2(O)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1.O=C(O)C(F)(F)F.OC1(CN2CCNCC2)CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C26H31ClN6O2.C23H29ClN6O.C3H3ClO.C2HF3O2/c1-2-23(34)33-12-10-32(11-13-33)17-26(35)9-5-6-18(14-26)30-25-29-16-21(27)24(31-25)20-15-28-22-8-4-3-7-19(20)22;24-19-14-27-22(29-21(19)18-13-26-20-6-2-1-5-17(18)20)28-16-4-3-7-23(31,12-16)15-30-10-8-25-9-11-30;1-2-3(4)5;3-2(4,5)1(6)7/h2-4,7-8,15-16,18,28,35H,1,5-6,9-14,17H2,(H,29,30,31);1-2,5-6,13-14,16,25-26,31H,3-4,7-12,15H2,(H,27,28,29);2H,1H2;(H,6,7)/t18-,26?;16-,23?;;/m11../s1
InChIKeyLIHZULHENZBSNV-GWULEGPMSA-N
MW1140.54 g/mol
LogP8.53
Rot. Bonds12

About 1-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid

1-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid (PubChem CID 159285748) has the molecular formula C54H64Cl3F3N12O6 and a molecular weight of 1140.54 g/mol. Its IUPAC name is 1-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid
PubChem CID159285748
Molecular FormulaC54H64Cl3F3N12O6
Molecular Weight1140.54 g/mol
Exact Mass1138.41
IUPAC Name1-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(CC2(O)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1.O=C(O)C(F)(F)F.OC1(CN2CCNCC2)CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C26H31ClN6O2.C23H29ClN6O.C3H3ClO.C2HF3O2/c1-2-23(34)33-12-10-32(11-13-33)17-26(35)9-5-6-18(14-26)30-25-29-16-21(27)24(31-25)20-15-28-22-8-4-3-7-19(20)22;24-19-14-27-22(29-21(19)18-13-26-20-6-2-1-5-17(18)20)28-16-4-3-7-23(31,12-16)15-30-10-8-25-9-11-30;1-2-3(4)5;3-2(4,5)1(6)7/h2-4,7-8,15-16,18,28,35H,1,5-6,9-14,17H2,(H,29,30,31);1-2,5-6,13-14,16,25-26,31H,3-4,7-12,15H2,(H,27,28,29);2H,1H2;(H,6,7)/t18-,26?;16-,23?;;/m11../s1
InChIKeyLIHZULHENZBSNV-GWULEGPMSA-N
XLogP8.53
TPSA240.85 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001140.54
LogP ≤ 58.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;2,2,2-trifluoroacetic acid
CID 118418024
[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexyl] 2,2,2-trifluoroacetate
CID 118418028
[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-2-yl] 2,2,2-trifluoroacetate
CID 123929226
[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-2-yl] 2,2,2-trifluoroacetate
CID 129306121
(E)-3-[3-[5-chloro-2-[[(3R)-1-[2-fluoro-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-methylphenyl]prop-2-enamide
CID 134560872
tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide
CID 158029668
tert-butyl N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 159612762
tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide;deuterioethane;2,2,2-trifluoroacetaldehyde
CID 159919103
tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-2-pyridinyl]methyl]carbamate;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide;2,2,2-trifluoroacetaldehyde
CID 160341012
tert-butyl N-[(E)-4-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]anilino]-4-oxobut-2-enyl]carbamate;(E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-7,7,7-trifluoro-6-oxohept-2-enamide
CID 160473795
tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate;(E)-N-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]-4-(dimethylamino)but-2-enamide;deuterioethane;2,2,2-trifluoroacetaldehyde
CID 160996274
3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;(E)-4-bromobut-2-enoyl chloride;(E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide
CID 160999421

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid (CID 159285748) is 1-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid is C=CC(=O)Cl.C=CC(=O)N1CCN(CC2(O)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1.O=C(O)C(F)(F)F.OC1(CN2CCNCC2)CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.
What is the InChIKey of 1-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid?
The InChIKey is LIHZULHENZBSNV-GWULEGPMSA-N. The full InChI is InChI=1S/C26H31ClN6O2.C23H29ClN6O.C3H3ClO.C2HF3O2/c1-2-23(34)33-12-10-32(11-13-33)17-26(35)9-5-6-18(14-26)30-25-29-16-21(27)24(31-25)20-15-28-22-8-4-3-7-19(20)22;24-19-14-27-22(29-21(19)18-13-26-20-6-2-1-5-17(18)20)28-16-4-3-7-23(31,12-16)15-30-10-8-25-9-11-30;1-2-3(4)5;3-2(4,5)1(6)7/h2-4,7-8,15-16,18,28,35H,1,5-6,9-14,17H2,(H,29,30,31);1-2,5-6,13-14,16,25-26,31H,3-4,7-12,15H2,(H,27,28,29);2H,1H2;(H,6,7)/t18-,26?;16-,23?;;/m11../s1.
What are the key properties of 1-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid?
1-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid has a molecular weight of 1140.54 g/mol, XLogP of 8.53, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159285748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).