N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine

C25H31FN8 — CID 138911331

IUPACN-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
SMILESCCN1CC2(C1)CN(c1ccc(Nc3ncc(F)c(-c4cnn5c4[C@H](C)CCCC5)n3)nc1)C2
InChIInChI=1S/C25H31FN8/c1-3-32-13-25(14-32)15-33(16-25)18-7-8-21(27-10-18)30-24-28-12-20(26)22(31-24)19-11-29-34-9-5-4-6-17(2)23(19)34/h7-8,10-12,17H,3-6,9,13-16H2,1-2H3,(H,27,28,30,31)/t17-/m1/s1
InChIKeyKMRYRPPWJDYHAL-QGZVFWFLSA-N
MW462.58 g/mol
LogP4.05
Rot. Bonds5

About N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine

N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine (PubChem CID 138911331) has the molecular formula C25H31FN8 and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
PubChem CID138911331
Molecular FormulaC25H31FN8
Molecular Weight462.58 g/mol
Exact Mass462.27
IUPAC NameN-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
SMILESCCN1CC2(C1)CN(c1ccc(Nc3ncc(F)c(-c4cnn5c4[C@H](C)CCCC5)n3)nc1)C2
InChIInChI=1S/C25H31FN8/c1-3-32-13-25(14-32)15-33(16-25)18-7-8-21(27-10-18)30-24-28-12-20(26)22(31-24)19-11-29-34-9-5-4-6-17(2)23(19)34/h7-8,10-12,17H,3-6,9,13-16H2,1-2H3,(H,27,28,30,31)/t17-/m1/s1
InChIKeyKMRYRPPWJDYHAL-QGZVFWFLSA-N
XLogP4.05
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine (CID 138911331) is N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine is CCN1CC2(C1)CN(c1ccc(Nc3ncc(F)c(-c4cnn5c4[C@H](C)CCCC5)n3)nc1)C2.
What is the InChIKey of N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine?
The InChIKey is KMRYRPPWJDYHAL-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H31FN8/c1-3-32-13-25(14-32)15-33(16-25)18-7-8-21(27-10-18)30-24-28-12-20(26)22(31-24)19-11-29-34-9-5-4-6-17(2)23(19)34/h7-8,10-12,17H,3-6,9,13-16H2,1-2H3,(H,27,28,30,31)/t17-/m1/s1.
What are the key properties of N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine?
N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine has a molecular weight of 462.58 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 138911331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).