2-[[6-[1-(difluoromethyl)pyrazol-4-yl]-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one

C21H22F2N8O2 — CID 177381389

IUPAC2-[[6-[1-(difluoromethyl)pyrazol-4-yl]-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one
SMILESCc1cc(-c2cnn(C(F)F)c2)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIInChI=1S/C21H22F2N8O2/c1-12-7-15(13-8-26-30(11-13)19(22)23)24-9-16(12)27-20-25-10-17-18(28-20)31(21(32)29(17)2)14-3-5-33-6-4-14/h7-11,14,19H,3-6H2,1-2H3,(H,25,27,28)
InChIKeyWQBRQCKPAGPOLL-UHFFFAOYSA-N
MW456.46 g/mol
LogP3.19
Rot. Bonds5

About 2-[[6-[1-(difluoromethyl)pyrazol-4-yl]-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one

2-[[6-[1-(difluoromethyl)pyrazol-4-yl]-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one (PubChem CID 177381389) has the molecular formula C21H22F2N8O2 and a molecular weight of 456.46 g/mol. Its IUPAC name is 2-[[6-[1-(difluoromethyl)pyrazol-4-yl]-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one.

Molecular Properties

Compound Name2-[[6-[1-(difluoromethyl)pyrazol-4-yl]-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one
PubChem CID177381389
Molecular FormulaC21H22F2N8O2
Molecular Weight456.46 g/mol
Exact Mass456.18
IUPAC Name2-[[6-[1-(difluoromethyl)pyrazol-4-yl]-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one
SMILESCc1cc(-c2cnn(C(F)F)c2)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIInChI=1S/C21H22F2N8O2/c1-12-7-15(13-8-26-30(11-13)19(22)23)24-9-16(12)27-20-25-10-17-18(28-20)31(21(32)29(17)2)14-3-5-33-6-4-14/h7-11,14,19H,3-6H2,1-2H3,(H,25,27,28)
InChIKeyWQBRQCKPAGPOLL-UHFFFAOYSA-N
XLogP3.19
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone
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1-(2-ethoxyethyl)-3-ethyl-N5-methyl-N5-(1-methylpiperidin-4-yl)-N7-(4-methylpyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
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Imidazo[1,2-a]pyrazin-8(5H)-one, 7-[(3,4-difluorophenyl)methyl]-6,7-dihydro-2-[5-methyl-2-[(1-methyl-1H-pyrazol-5-yl)amino]-4-pyrimidinyl]-
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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-(difluoromethyl)pyrazol-4-yl]-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one?
The IUPAC name of 2-[[6-[1-(difluoromethyl)pyrazol-4-yl]-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one (CID 177381389) is 2-[[6-[1-(difluoromethyl)pyrazol-4-yl]-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one.
What is the SMILES notation for 2-[[6-[1-(difluoromethyl)pyrazol-4-yl]-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one?
The canonical SMILES for 2-[[6-[1-(difluoromethyl)pyrazol-4-yl]-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one is Cc1cc(-c2cnn(C(F)F)c2)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C.
What is the InChIKey of 2-[[6-[1-(difluoromethyl)pyrazol-4-yl]-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one?
The InChIKey is WQBRQCKPAGPOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N8O2/c1-12-7-15(13-8-26-30(11-13)19(22)23)24-9-16(12)27-20-25-10-17-18(28-20)31(21(32)29(17)2)14-3-5-33-6-4-14/h7-11,14,19H,3-6H2,1-2H3,(H,25,27,28).
What are the key properties of 2-[[6-[1-(difluoromethyl)pyrazol-4-yl]-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one?
2-[[6-[1-(difluoromethyl)pyrazol-4-yl]-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one has a molecular weight of 456.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-(difluoromethyl)pyrazol-4-yl]-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one is sourced from PubChem (CID 177381389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).