[4-[[(1S,2S,4S)-2,4-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]methanone

C23H25F2N5O3 — CID 158062301

IUPAC[4-[[(1S,2S,4S)-2,4-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(F)cc1[C@H]1C[C@H](F)CN1C(=O)C1=NCc2ncnc(N[C@H]3C[C@H](O)C[C@@H]3O)c21
InChIInChI=1S/C23H25F2N5O3/c1-11-2-3-12(24)4-15(11)18-5-13(25)9-30(18)23(33)21-20-17(8-26-21)27-10-28-22(20)29-16-6-14(31)7-19(16)32/h2-4,10,13-14,16,18-19,31-32H,5-9H2,1H3,(H,27,28,29)/t13-,14-,16-,18+,19-/m0/s1
InChIKeyXPJFTKRVRNLIDR-FUUSMOTLSA-N
MW457.48 g/mol
LogP1.83
Rot. Bonds4

About [4-[[(1S,2S,4S)-2,4-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]methanone

[4-[[(1S,2S,4S)-2,4-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]methanone (PubChem CID 158062301) has the molecular formula C23H25F2N5O3 and a molecular weight of 457.48 g/mol. Its IUPAC name is [4-[[(1S,2S,4S)-2,4-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[(1S,2S,4S)-2,4-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]methanone
PubChem CID158062301
Molecular FormulaC23H25F2N5O3
Molecular Weight457.48 g/mol
Exact Mass457.19
IUPAC Name[4-[[(1S,2S,4S)-2,4-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(F)cc1[C@H]1C[C@H](F)CN1C(=O)C1=NCc2ncnc(N[C@H]3C[C@H](O)C[C@@H]3O)c21
InChIInChI=1S/C23H25F2N5O3/c1-11-2-3-12(24)4-15(11)18-5-13(25)9-30(18)23(33)21-20-17(8-26-21)27-10-28-22(20)29-16-6-14(31)7-19(16)32/h2-4,10,13-14,16,18-19,31-32H,5-9H2,1H3,(H,27,28,29)/t13-,14-,16-,18+,19-/m0/s1
InChIKeyXPJFTKRVRNLIDR-FUUSMOTLSA-N
XLogP1.83
TPSA110.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [4-[[(1S,2S,4S)-2,4-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]-[4-[[(1S,2S,4S)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone
CID 160591156
methyl (1R,3R,4R)-3-[[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate
CID 157260522
[(2R,4S)-2-(5-chloro-2-methylphenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone
CID 158068151
[4-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(3-fluoro-2-methylphenyl)pyrrolidin-1-yl]methanone;[4-[[(1R,4R,5S)-4,5-dihydroxycyclopent-2-en-1-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]methanone;[4-[[(1R,4R,5S)-4,5-dihydroxycyclopent-2-en-1-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]methanone;[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]methanone;[4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]methanone;[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone
CID 158260515
N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2S,4S)-2,4-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3R)-3-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2S,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2S,4S)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4S)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
CID 158432507
[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-2-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone
CID 126646195
[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone
CID 126665397
[4-[[(2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone
CID 126666967
N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
CID 159301847
4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
CID 160907081
4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
CID 158724991
[(2R,4S)-2-(5-chloro-2-fluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone
CID 126667066

Frequently Asked Questions

What is the IUPAC name of [4-[[(1S,2S,4S)-2,4-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[[(1S,2S,4S)-2,4-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]methanone (CID 158062301) is [4-[[(1S,2S,4S)-2,4-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[[(1S,2S,4S)-2,4-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[[(1S,2S,4S)-2,4-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]methanone is Cc1ccc(F)cc1[C@H]1C[C@H](F)CN1C(=O)C1=NCc2ncnc(N[C@H]3C[C@H](O)C[C@@H]3O)c21.
What is the InChIKey of [4-[[(1S,2S,4S)-2,4-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is XPJFTKRVRNLIDR-FUUSMOTLSA-N. The full InChI is InChI=1S/C23H25F2N5O3/c1-11-2-3-12(24)4-15(11)18-5-13(25)9-30(18)23(33)21-20-17(8-26-21)27-10-28-22(20)29-16-6-14(31)7-19(16)32/h2-4,10,13-14,16,18-19,31-32H,5-9H2,1H3,(H,27,28,29)/t13-,14-,16-,18+,19-/m0/s1.
What are the key properties of [4-[[(1S,2S,4S)-2,4-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]methanone?
[4-[[(1S,2S,4S)-2,4-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 457.48 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S,2S,4S)-2,4-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 158062301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).