2-N-[1-[(3R,4R)-1-(cyclopentylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine

C19H27F2N7 — CID 171778627

IUPAC2-N-[1-[(3R,4R)-1-(cyclopentylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn([C@@H]3CCN(CC4CCCC4)C[C@H]3F)c2)ncc1F
InChIInChI=1S/C19H27F2N7/c1-22-18-15(20)9-23-19(26-18)25-14-8-24-28(11-14)17-6-7-27(12-16(17)21)10-13-4-2-3-5-13/h8-9,11,13,16-17H,2-7,10,12H2,1H3,(H2,22,23,25,26)/t16-,17-/m1/s1
InChIKeyQHLDRXRXPKJZDS-IAGOWNOFSA-N
MW391.47 g/mol
LogP3.37
Rot. Bonds6

About 2-N-[1-[(3R,4R)-1-(cyclopentylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine

2-N-[1-[(3R,4R)-1-(cyclopentylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine (PubChem CID 171778627) has the molecular formula C19H27F2N7 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-N-[1-[(3R,4R)-1-(cyclopentylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-[(3R,4R)-1-(cyclopentylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
PubChem CID171778627
Molecular FormulaC19H27F2N7
Molecular Weight391.47 g/mol
Exact Mass391.23
IUPAC Name2-N-[1-[(3R,4R)-1-(cyclopentylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn([C@@H]3CCN(CC4CCCC4)C[C@H]3F)c2)ncc1F
InChIInChI=1S/C19H27F2N7/c1-22-18-15(20)9-23-19(26-18)25-14-8-24-28(11-14)17-6-7-27(12-16(17)21)10-13-4-2-3-5-13/h8-9,11,13,16-17H,2-7,10,12H2,1H3,(H2,22,23,25,26)/t16-,17-/m1/s1
InChIKeyQHLDRXRXPKJZDS-IAGOWNOFSA-N
XLogP3.37
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-[1-[(3R,4R)-1-(cyclopentylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine with MolForge

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Related Compounds

CID 49850390
CID 49850390
5-chloro-N2-(1-methyl-1H-pyrazol-4-yl)-N4-(2-(2,2,2-trifluoroethyl) octahydrocyclopenta[c]pyrrol-5-yl)pyrimidine-2,4-diamine
CID 118390087
US9663526, Example 64
CID 118878088
US9663526, Example 63
CID 118878145
US9932325, Example 3
CID 132244596
US9932325, Example 4
CID 132244597
US9932325, Example 9
CID 132244601
US9932325, Example 202
CID 132244677
US9932325, Example 204
CID 132244678
2-N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 132248082
2-N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 132248083
2-N-[5-chloro-1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 134278046

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(3R,4R)-1-(cyclopentylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-[(3R,4R)-1-(cyclopentylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine (CID 171778627) is 2-N-[1-[(3R,4R)-1-(cyclopentylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-[(3R,4R)-1-(cyclopentylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-[(3R,4R)-1-(cyclopentylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine is CNc1nc(Nc2cnn([C@@H]3CCN(CC4CCCC4)C[C@H]3F)c2)ncc1F.
What is the InChIKey of 2-N-[1-[(3R,4R)-1-(cyclopentylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is QHLDRXRXPKJZDS-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H27F2N7/c1-22-18-15(20)9-23-19(26-18)25-14-8-24-28(11-14)17-6-7-27(12-16(17)21)10-13-4-2-3-5-13/h8-9,11,13,16-17H,2-7,10,12H2,1H3,(H2,22,23,25,26)/t16-,17-/m1/s1.
What are the key properties of 2-N-[1-[(3R,4R)-1-(cyclopentylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
2-N-[1-[(3R,4R)-1-(cyclopentylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 391.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[(3R,4R)-1-(cyclopentylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 171778627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).