(7S)-2-[[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one

C23H32F2N8O — CID 146194904

IUPAC(7S)-2-[[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn([C@@H]3CCN(C4CCC(F)(F)CC4)C3)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C23H32F2N8O/c1-14-19-20(31(3)15(2)21(34)29-19)30-22(28-14)26-10-16-11-27-33(12-16)18-6-9-32(13-18)17-4-7-23(24,25)8-5-17/h11-12,15,17-18H,4-10,13H2,1-3H3,(H,29,34)(H,26,28,30)/t15-,18+/m0/s1
InChIKeyWEUQBGANNZVUIC-MAUKXSAKSA-N
MW474.56 g/mol
LogP3.20
Rot. Bonds5

About (7S)-2-[[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one

(7S)-2-[[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one (PubChem CID 146194904) has the molecular formula C23H32F2N8O and a molecular weight of 474.56 g/mol. Its IUPAC name is (7S)-2-[[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
PubChem CID146194904
Molecular FormulaC23H32F2N8O
Molecular Weight474.56 g/mol
Exact Mass474.27
IUPAC Name(7S)-2-[[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn([C@@H]3CCN(C4CCC(F)(F)CC4)C3)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C23H32F2N8O/c1-14-19-20(31(3)15(2)21(34)29-19)30-22(28-14)26-10-16-11-27-33(12-16)18-6-9-32(13-18)17-4-7-23(24,25)8-5-17/h11-12,15,17-18H,4-10,13H2,1-3H3,(H,29,34)(H,26,28,30)/t15-,18+/m0/s1
InChIKeyWEUQBGANNZVUIC-MAUKXSAKSA-N
XLogP3.20
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7S)-2-[[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one (CID 146194904) is (7S)-2-[[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-2-[[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn([C@@H]3CCN(C4CCC(F)(F)CC4)C3)c2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-2-[[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The InChIKey is WEUQBGANNZVUIC-MAUKXSAKSA-N. The full InChI is InChI=1S/C23H32F2N8O/c1-14-19-20(31(3)15(2)21(34)29-19)30-22(28-14)26-10-16-11-27-33(12-16)18-6-9-32(13-18)17-4-7-23(24,25)8-5-17/h11-12,15,17-18H,4-10,13H2,1-3H3,(H,29,34)(H,26,28,30)/t15-,18+/m0/s1.
What are the key properties of (7S)-2-[[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
(7S)-2-[[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one has a molecular weight of 474.56 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).