7-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-fluorophenyl]-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one

C24H29F4N5O2 — CID 177284531

IUPAC7-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-fluorophenyl]-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one
SMILESC[C@@H]1C[C@H](C)CN(c2ccc(N3C(=O)C(C)(C)c4c(NCC(F)(F)F)nc(CO)nc43)cc2F)C1
InChIInChI=1S/C24H29F4N5O2/c1-13-7-14(2)10-32(9-13)17-6-5-15(8-16(17)25)33-21-19(23(3,4)22(33)35)20(29-12-24(26,27)28)30-18(11-34)31-21/h5-6,8,13-14,34H,7,9-12H2,1-4H3,(H,29,30,31)/t13-,14+
InChIKeyCWINVDGCEMOYDK-OKILXGFUSA-N
MW495.52 g/mol
LogP4.52
Rot. Bonds5

About 7-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-fluorophenyl]-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one

7-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-fluorophenyl]-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 177284531) has the molecular formula C24H29F4N5O2 and a molecular weight of 495.52 g/mol. Its IUPAC name is 7-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-fluorophenyl]-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-fluorophenyl]-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID177284531
Molecular FormulaC24H29F4N5O2
Molecular Weight495.52 g/mol
Exact Mass495.23
IUPAC Name7-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-fluorophenyl]-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one
SMILESC[C@@H]1C[C@H](C)CN(c2ccc(N3C(=O)C(C)(C)c4c(NCC(F)(F)F)nc(CO)nc43)cc2F)C1
InChIInChI=1S/C24H29F4N5O2/c1-13-7-14(2)10-32(9-13)17-6-5-15(8-16(17)25)33-21-19(23(3,4)22(33)35)20(29-12-24(26,27)28)30-18(11-34)31-21/h5-6,8,13-14,34H,7,9-12H2,1-4H3,(H,29,30,31)/t13-,14+
InChIKeyCWINVDGCEMOYDK-OKILXGFUSA-N
XLogP4.52
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[4-(3,5-dimethylpiperidin-1-yl)-3-fluorophenyl]methanamine
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CID 10566736
[7-(6-cyclohexyloxy-3-pyridinyl)-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate
CID 177284404
6-methyl-5-(3-methylpyrrolidin-1-yl)-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 145083981
(5R)-3-[4-[(1R,5S)-6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 91257464
N-cyclopropyl-1-(2,4-difluorophenyl)-5-methylpiperidin-3-amine
CID 83991736
1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
CID 24716829
N-[[(5S)-3-[3-fluoro-4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142714003
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,5-dimethylpiperidine
CID 107079467
1-(2,4-difluorophenyl)-N-ethyl-5-methylpiperidin-3-amine
CID 83990463
(3R)-1-(3,4-difluorophenyl)-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrrolidine-2,5-dione
CID 29101458
3,3-dimethyl-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butanamide
CID 166776961

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-fluorophenyl]-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-fluorophenyl]-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one (CID 177284531) is 7-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-fluorophenyl]-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-fluorophenyl]-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-fluorophenyl]-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one is C[C@@H]1C[C@H](C)CN(c2ccc(N3C(=O)C(C)(C)c4c(NCC(F)(F)F)nc(CO)nc43)cc2F)C1.
What is the InChIKey of 7-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-fluorophenyl]-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is CWINVDGCEMOYDK-OKILXGFUSA-N. The full InChI is InChI=1S/C24H29F4N5O2/c1-13-7-14(2)10-32(9-13)17-6-5-15(8-16(17)25)33-21-19(23(3,4)22(33)35)20(29-12-24(26,27)28)30-18(11-34)31-21/h5-6,8,13-14,34H,7,9-12H2,1-4H3,(H,29,30,31)/t13-,14+.
What are the key properties of 7-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-fluorophenyl]-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one?
7-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-fluorophenyl]-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 495.52 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-fluorophenyl]-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 177284531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).