[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone

C21H22F2N6O2 — CID 126646233

IUPAC[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone
SMILESO=C(c1[nH]nc2ncnc(N[C@@H]3CCC[C@H]3O)c12)N1CCCC1c1cc(F)ccc1F
InChIInChI=1S/C21H22F2N6O2/c22-11-6-7-13(23)12(9-11)15-4-2-8-29(15)21(31)18-17-19(24-10-25-20(17)28-27-18)26-14-3-1-5-16(14)30/h6-7,9-10,14-16,30H,1-5,8H2,(H2,24,25,26,27,28)/t14-,15?,16-/m1/s1
InChIKeyFOXNFBDHXCZCDS-YTPLPTRZSA-N
MW428.44 g/mol
LogP2.93
Rot. Bonds4

About [2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone

[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone (PubChem CID 126646233) has the molecular formula C21H22F2N6O2 and a molecular weight of 428.44 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone
PubChem CID126646233
Molecular FormulaC21H22F2N6O2
Molecular Weight428.44 g/mol
Exact Mass428.18
IUPAC Name[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone
SMILESO=C(c1[nH]nc2ncnc(N[C@@H]3CCC[C@H]3O)c12)N1CCCC1c1cc(F)ccc1F
InChIInChI=1S/C21H22F2N6O2/c22-11-6-7-13(23)12(9-11)15-4-2-8-29(15)21(31)18-17-19(24-10-25-20(17)28-27-18)26-14-3-1-5-16(14)30/h6-7,9-10,14-16,30H,1-5,8H2,(H2,24,25,26,27,28)/t14-,15?,16-/m1/s1
InChIKeyFOXNFBDHXCZCDS-YTPLPTRZSA-N
XLogP2.93
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone?
The IUPAC name of [2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone (CID 126646233) is [2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone.
What is the SMILES notation for [2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone?
The canonical SMILES for [2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone is O=C(c1[nH]nc2ncnc(N[C@@H]3CCC[C@H]3O)c12)N1CCCC1c1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone?
The InChIKey is FOXNFBDHXCZCDS-YTPLPTRZSA-N. The full InChI is InChI=1S/C21H22F2N6O2/c22-11-6-7-13(23)12(9-11)15-4-2-8-29(15)21(31)18-17-19(24-10-25-20(17)28-27-18)26-14-3-1-5-16(14)30/h6-7,9-10,14-16,30H,1-5,8H2,(H2,24,25,26,27,28)/t14-,15?,16-/m1/s1.
What are the key properties of [2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone?
[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone has a molecular weight of 428.44 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone is sourced from PubChem (CID 126646233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).