(3S)-1-[2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol

C20H24N6O — CID 95729320

IUPAC(3S)-1-[2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(c2ccnc(-c3cc(NC4CCCC4)nc4[nH]ccc34)n2)C1
InChIInChI=1S/C20H24N6O/c27-14-7-10-26(12-14)18-6-9-22-20(25-18)16-11-17(23-13-3-1-2-4-13)24-19-15(16)5-8-21-19/h5-6,8-9,11,13-14,27H,1-4,7,10,12H2,(H2,21,23,24)/t14-/m0/s1
InChIKeyFTMBFBULVYCPCW-AWEZNQCLSA-N
MW364.45 g/mol
LogP2.95
Rot. Bonds4

About (3S)-1-[2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol

(3S)-1-[2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 95729320) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is (3S)-1-[2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID95729320
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name(3S)-1-[2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(c2ccnc(-c3cc(NC4CCCC4)nc4[nH]ccc34)n2)C1
InChIInChI=1S/C20H24N6O/c27-14-7-10-26(12-14)18-6-9-22-20(25-18)16-11-17(23-13-3-1-2-4-13)24-19-15(16)5-8-21-19/h5-6,8-9,11,13-14,27H,1-4,7,10,12H2,(H2,21,23,24)/t14-/m0/s1
InChIKeyFTMBFBULVYCPCW-AWEZNQCLSA-N
XLogP2.95
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol (CID 95729320) is (3S)-1-[2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol is O[C@H]1CCN(c2ccnc(-c3cc(NC4CCCC4)nc4[nH]ccc34)n2)C1.
What is the InChIKey of (3S)-1-[2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is FTMBFBULVYCPCW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N6O/c27-14-7-10-26(12-14)18-6-9-22-20(25-18)16-11-17(23-13-3-1-2-4-13)24-19-15(16)5-8-21-19/h5-6,8-9,11,13-14,27H,1-4,7,10,12H2,(H2,21,23,24)/t14-/m0/s1.
What are the key properties of (3S)-1-[2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol?
(3S)-1-[2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 364.45 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 95729320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).