(3R)-3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclobutene-1-carboxamide

C23H25ClN6O — CID 144940843

IUPAC(3R)-3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclobutene-1-carboxamide
SMILESN[C@H]1C=C(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C1
InChIInChI=1S/C23H25ClN6O/c24-19-12-27-23(30-21(19)18-11-26-20-7-2-1-6-17(18)20)29-16-5-3-4-15(10-16)28-22(31)13-8-14(25)9-13/h1-2,6-8,11-12,14-16,26H,3-5,9-10,25H2,(H,28,31)(H,27,29,30)/t14-,15-,16+/m0/s1
InChIKeyPZSBBLCULMEGSX-HRCADAONSA-N
MW436.95 g/mol
LogP3.78
Rot. Bonds5

About (3R)-3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclobutene-1-carboxamide

(3R)-3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclobutene-1-carboxamide (PubChem CID 144940843) has the molecular formula C23H25ClN6O and a molecular weight of 436.95 g/mol. Its IUPAC name is (3R)-3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclobutene-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclobutene-1-carboxamide
PubChem CID144940843
Molecular FormulaC23H25ClN6O
Molecular Weight436.95 g/mol
Exact Mass436.18
IUPAC Name(3R)-3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclobutene-1-carboxamide
SMILESN[C@H]1C=C(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C1
InChIInChI=1S/C23H25ClN6O/c24-19-12-27-23(30-21(19)18-11-26-20-7-2-1-6-17(18)20)29-16-5-3-4-15(10-16)28-22(31)13-8-14(25)9-13/h1-2,6-8,11-12,14-16,26H,3-5,9-10,25H2,(H,28,31)(H,27,29,30)/t14-,15-,16+/m0/s1
InChIKeyPZSBBLCULMEGSX-HRCADAONSA-N
XLogP3.78
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3R)-3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclobutene-1-carboxamide with MolForge

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Related Compounds

[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 118417945
cis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 118426018
(2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 129279073
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-3-carboxamide
CID 140941069
(3R)-N-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-3-carboxamide
CID 129306125
tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate
CID 123890157
tert-butyl 4-[[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate
CID 129292911
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide;oxamic acid
CID 158630954
tert-butyl (2S)-2-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 129279056
4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;ethane
CID 144832697
N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 135255427
3-(chloroamino)-N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 118034039

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclobutene-1-carboxamide?
The IUPAC name of (3R)-3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclobutene-1-carboxamide (CID 144940843) is (3R)-3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclobutene-1-carboxamide.
What is the SMILES notation for (3R)-3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclobutene-1-carboxamide?
The canonical SMILES for (3R)-3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclobutene-1-carboxamide is N[C@H]1C=C(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C1.
What is the InChIKey of (3R)-3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclobutene-1-carboxamide?
The InChIKey is PZSBBLCULMEGSX-HRCADAONSA-N. The full InChI is InChI=1S/C23H25ClN6O/c24-19-12-27-23(30-21(19)18-11-26-20-7-2-1-6-17(18)20)29-16-5-3-4-15(10-16)28-22(31)13-8-14(25)9-13/h1-2,6-8,11-12,14-16,26H,3-5,9-10,25H2,(H,28,31)(H,27,29,30)/t14-,15-,16+/m0/s1.
What are the key properties of (3R)-3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclobutene-1-carboxamide?
(3R)-3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclobutene-1-carboxamide has a molecular weight of 436.95 g/mol, XLogP of 3.78, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclobutene-1-carboxamide is sourced from PubChem (CID 144940843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).