N-[3-fluoro-4-(2-methyl-2-azaspiro[3.5]nonan-7-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

C26H33FN6 — CID 167188081

IUPACN-[3-fluoro-4-(2-methyl-2-azaspiro[3.5]nonan-7-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(C3CCC4(CC3)CN(C)C4)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C26H33FN6/c1-17(2)33-14-20(13-29-33)24-18(3)12-28-25(31-24)30-21-5-6-22(23(27)11-21)19-7-9-26(10-8-19)15-32(4)16-26/h5-6,11-14,17,19H,7-10,15-16H2,1-4H3,(H,28,30,31)
InChIKeyVPCLRQIPFHGXIG-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.70
Rot. Bonds5

About N-[3-fluoro-4-(2-methyl-2-azaspiro[3.5]nonan-7-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

N-[3-fluoro-4-(2-methyl-2-azaspiro[3.5]nonan-7-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 167188081) has the molecular formula C26H33FN6 and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[3-fluoro-4-(2-methyl-2-azaspiro[3.5]nonan-7-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(2-methyl-2-azaspiro[3.5]nonan-7-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID167188081
Molecular FormulaC26H33FN6
Molecular Weight448.59 g/mol
Exact Mass448.28
IUPAC NameN-[3-fluoro-4-(2-methyl-2-azaspiro[3.5]nonan-7-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(C3CCC4(CC3)CN(C)C4)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C26H33FN6/c1-17(2)33-14-20(13-29-33)24-18(3)12-28-25(31-24)30-21-5-6-22(23(27)11-21)19-7-9-26(10-8-19)15-32(4)16-26/h5-6,11-14,17,19H,7-10,15-16H2,1-4H3,(H,28,30,31)
InChIKeyVPCLRQIPFHGXIG-UHFFFAOYSA-N
XLogP5.70
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine
CID 165158084
N-[4-(2-butyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 167188123
3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol
CID 167188035
N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155747190
N-[4-[4-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155531460
2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]ethanol
CID 139600335
1-cyclopropylsulfonyl-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]-2,3-dihydroindol-5-amine
CID 164612108
5-fluoro-N-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155546039
2-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile
CID 172822014
N-cyclopropyl-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167187670
1-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
CID 164621060
4-(8-chloro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 139410390

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(2-methyl-2-azaspiro[3.5]nonan-7-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[3-fluoro-4-(2-methyl-2-azaspiro[3.5]nonan-7-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (CID 167188081) is N-[3-fluoro-4-(2-methyl-2-azaspiro[3.5]nonan-7-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-fluoro-4-(2-methyl-2-azaspiro[3.5]nonan-7-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[3-fluoro-4-(2-methyl-2-azaspiro[3.5]nonan-7-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is Cc1cnc(Nc2ccc(C3CCC4(CC3)CN(C)C4)c(F)c2)nc1-c1cnn(C(C)C)c1.
What is the InChIKey of N-[3-fluoro-4-(2-methyl-2-azaspiro[3.5]nonan-7-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is VPCLRQIPFHGXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6/c1-17(2)33-14-20(13-29-33)24-18(3)12-28-25(31-24)30-21-5-6-22(23(27)11-21)19-7-9-26(10-8-19)15-32(4)16-26/h5-6,11-14,17,19H,7-10,15-16H2,1-4H3,(H,28,30,31).
What are the key properties of N-[3-fluoro-4-(2-methyl-2-azaspiro[3.5]nonan-7-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
N-[3-fluoro-4-(2-methyl-2-azaspiro[3.5]nonan-7-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 448.59 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(2-methyl-2-azaspiro[3.5]nonan-7-yl)phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 167188081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).