[(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

C23H25ClFN5O3 — CID 158068151

IUPAC[(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
SMILESCc1ccc(Cl)cc1[C@H]1C[C@H](F)CN1C(=O)C1=NCc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c21
InChIInChI=1S/C23H25ClFN5O3/c1-11-2-3-12(24)6-14(11)17-7-13(25)9-30(17)23(33)20-19-16(8-26-20)27-10-28-22(19)29-15-4-5-18(31)21(15)32/h2-3,6,10,13,15,17-18,21,31-32H,4-5,7-9H2,1H3,(H,27,28,29)/t13-,15+,17+,18+,21-/m0/s1
InChIKeyMJFZVFSJMLMENN-QRMQHYBJSA-N
MW473.94 g/mol
LogP2.35
Rot. Bonds4

About [(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

[(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 (PubChem CID 158068151) has the molecular formula C23H25ClFN5O3 and a molecular weight of 473.94 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID158068151
Molecular FormulaC23H25ClFN5O3
Molecular Weight473.94 g/mol
Exact Mass473.16
IUPAC Name[(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
SMILESCc1ccc(Cl)cc1[C@H]1C[C@H](F)CN1C(=O)C1=NCc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c21
InChIInChI=1S/C23H25ClFN5O3/c1-11-2-3-12(24)6-14(11)17-7-13(25)9-30(17)23(33)20-19-16(8-26-20)27-10-28-22(19)29-15-4-5-18(31)21(15)32/h2-3,6,10,13,15,17-18,21,31-32H,4-5,7-9H2,1H3,(H,27,28,29)/t13-,15+,17+,18+,21-/m0/s1
InChIKeyMJFZVFSJMLMENN-QRMQHYBJSA-N
XLogP2.35
TPSA110.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(Cl)cc1[C@H]1C[C@H](F)CN1C(=O)C1=NCc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c21.
What is the InChIKey of [(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?
The InChIKey is MJFZVFSJMLMENN-QRMQHYBJSA-N. The full InChI is InChI=1S/C23H25ClFN5O3/c1-11-2-3-12(24)6-14(11)17-7-13(25)9-30(17)23(33)20-19-16(8-26-20)27-10-28-22(19)29-15-4-5-18(31)21(15)32/h2-3,6,10,13,15,17-18,21,31-32H,4-5,7-9H2,1H3,(H,27,28,29)/t13-,15+,17+,18+,21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 473.94 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 158068151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).