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

C18H25F2N7O — CID 171778617

IUPAC5-fluoro-2-N-[1-[(3R,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn([C@@H]3CCN(C4CCOCC4)C[C@H]3F)c2)ncc1F
InChIInChI=1S/C18H25F2N7O/c1-21-17-14(19)9-22-18(25-17)24-12-8-23-27(10-12)16-2-5-26(11-15(16)20)13-3-6-28-7-4-13/h8-10,13,15-16H,2-7,11H2,1H3,(H2,21,22,24,25)/t15-,16-/m1/s1
InChIKeyOQPLXHPHRVEPJQ-HZPDHXFCSA-N
MW393.44 g/mol
LogP2.36
Rot. Bonds5

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

5-fluoro-2-N-[1-[(3R,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 171778617) has the molecular formula C18H25F2N7O and a molecular weight of 393.44 g/mol. Its IUPAC name is 5-fluoro-2-N-[1-[(3R,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-[1-[(3R,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methylpyrimidine-2,4-diamine
PubChem CID171778617
Molecular FormulaC18H25F2N7O
Molecular Weight393.44 g/mol
Exact Mass393.21
IUPAC Name5-fluoro-2-N-[1-[(3R,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn([C@@H]3CCN(C4CCOCC4)C[C@H]3F)c2)ncc1F
InChIInChI=1S/C18H25F2N7O/c1-21-17-14(19)9-22-18(25-17)24-12-8-23-27(10-12)16-2-5-26(11-15(16)20)13-3-6-28-7-4-13/h8-10,13,15-16H,2-7,11H2,1H3,(H2,21,22,24,25)/t15-,16-/m1/s1
InChIKeyOQPLXHPHRVEPJQ-HZPDHXFCSA-N
XLogP2.36
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-N-[1-[(3R,4R)-1-(cyclopropylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
CID 171778591
5-ethyl-4-(2-fluoro-4-pyridinyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 155203641
4-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 90399156
4-[(2,6-difluorophenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 154628210
4-N-cyclohexyl-5-fluoro-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 11710471
5-fluoro-4-morpholin-4-yl-N-[1-(oxan-4-yl)piperidin-4-yl]pyrimidin-2-amine
CID 50965748
2-N-[1-(3-fluorooxan-4-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 90010489
4-(6-chloro-3-pyridinyl)-5-methyl-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 155203798
1-[(3R,4S)-4-fluoro-3-[[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 142615163
5-fluoro-4-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine
CID 145095496
2-(3-fluoropyrrolidin-1-yl)-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 90358805
1-[3-[4-[[3-methyl-6-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-[1,2]thiazolo[5,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone
CID 166177854

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[1-[(3R,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-[1-[(3R,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methylpyrimidine-2,4-diamine (CID 171778617) is 5-fluoro-2-N-[1-[(3R,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-[1-[(3R,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-[1-[(3R,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methylpyrimidine-2,4-diamine is CNc1nc(Nc2cnn([C@@H]3CCN(C4CCOCC4)C[C@H]3F)c2)ncc1F.
What is the InChIKey of 5-fluoro-2-N-[1-[(3R,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is OQPLXHPHRVEPJQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H25F2N7O/c1-21-17-14(19)9-22-18(25-17)24-12-8-23-27(10-12)16-2-5-26(11-15(16)20)13-3-6-28-7-4-13/h8-10,13,15-16H,2-7,11H2,1H3,(H2,21,22,24,25)/t15-,16-/m1/s1.
What are the key properties of 5-fluoro-2-N-[1-[(3R,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methylpyrimidine-2,4-diamine?
5-fluoro-2-N-[1-[(3R,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 393.44 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-[1-[(3R,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 171778617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).