(3S,4S)-1-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol

C18H22N6O2 — CID 56905445

IUPAC(3S,4S)-1-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol
SMILESCC(C)O[C@H]1CN(c2nc(-c3ccncc3)nc3c2cnn3C)C[C@@H]1O
InChIInChI=1S/C18H22N6O2/c1-11(2)26-15-10-24(9-14(15)25)18-13-8-20-23(3)17(13)21-16(22-18)12-4-6-19-7-5-12/h4-8,11,14-15,25H,9-10H2,1-3H3/t14-,15-/m0/s1
InChIKeyPVVOHAROKFPXGS-GJZGRUSLSA-N
MW354.41 g/mol
LogP1.40
Rot. Bonds4

About (3S,4S)-1-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol

(3S,4S)-1-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol (PubChem CID 56905445) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is (3S,4S)-1-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol
PubChem CID56905445
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name(3S,4S)-1-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol
SMILESCC(C)O[C@H]1CN(c2nc(-c3ccncc3)nc3c2cnn3C)C[C@@H]1O
InChIInChI=1S/C18H22N6O2/c1-11(2)26-15-10-24(9-14(15)25)18-13-8-20-23(3)17(13)21-16(22-18)12-4-6-19-7-5-12/h4-8,11,14-15,25H,9-10H2,1-3H3/t14-,15-/m0/s1
InChIKeyPVVOHAROKFPXGS-GJZGRUSLSA-N
XLogP1.40
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-methyl-4-[(3S)-3-propoxypiperidin-1-yl]-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidine
CID 95729184
7-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 70767539
4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidine
CID 95867255
2-[(2S)-1-(cyclopropylmethyl)-4-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-2-yl]ethanol
CID 98769620
2,2-diethyl-4-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)morpholine
CID 56882232
1-[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea
CID 25260600
1-methyl-3-[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 25262946
1-methyl-4-[3-[(2R)-2-methylpiperidin-1-yl]azetidin-1-yl]-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidine
CID 95730137
2-[(3R)-3-[[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]ethanol
CID 95871772
1-methyl-N-[(1S)-1-(3-methyl-2-pyridinyl)ethyl]-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70712455
N-[(1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 95723480
1-methyl-6-pyridin-4-yl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 70726617

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol (CID 56905445) is (3S,4S)-1-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol is CC(C)O[C@H]1CN(c2nc(-c3ccncc3)nc3c2cnn3C)C[C@@H]1O.
What is the InChIKey of (3S,4S)-1-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol?
The InChIKey is PVVOHAROKFPXGS-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-11(2)26-15-10-24(9-14(15)25)18-13-8-20-23(3)17(13)21-16(22-18)12-4-6-19-7-5-12/h4-8,11,14-15,25H,9-10H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-1-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol?
(3S,4S)-1-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol has a molecular weight of 354.41 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-propan-2-yloxypyrrolidin-3-ol is sourced from PubChem (CID 56905445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).