1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H26N6O — CID 135860090

IUPAC1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@@H]1CN(Cc2ccccn2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIInChI=1S/C21H26N6O/c1-14-11-26(12-15-6-4-5-9-22-15)13-18(14)19-24-20-17(21(28)25-19)10-23-27(20)16-7-2-3-8-16/h4-6,9-10,14,16,18H,2-3,7-8,11-13H2,1H3,(H,24,25,28)/t14-,18-/m1/s1
InChIKeyHXOYNKLVHFVKKC-RDTXWAMCSA-N
MW378.48 g/mol
LogP2.87
Rot. Bonds4

About 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135860090) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135860090
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@@H]1CN(Cc2ccccn2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIInChI=1S/C21H26N6O/c1-14-11-26(12-15-6-4-5-9-22-15)13-18(14)19-24-20-17(21(28)25-19)10-23-27(20)16-7-2-3-8-16/h4-6,9-10,14,16,18H,2-3,7-8,11-13H2,1H3,(H,24,25,28)/t14-,18-/m1/s1
InChIKeyHXOYNKLVHFVKKC-RDTXWAMCSA-N
XLogP2.87
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135860090) is 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is C[C@@H]1CN(Cc2ccccn2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1.
What is the InChIKey of 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is HXOYNKLVHFVKKC-RDTXWAMCSA-N. The full InChI is InChI=1S/C21H26N6O/c1-14-11-26(12-15-6-4-5-9-22-15)13-18(14)19-24-20-17(21(28)25-19)10-23-27(20)16-7-2-3-8-16/h4-6,9-10,14,16,18H,2-3,7-8,11-13H2,1H3,(H,24,25,28)/t14-,18-/m1/s1.
What are the key properties of 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 378.48 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135860090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).