N-[3-fluoro-4-[4-[hexyl(methyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

C29H42FN7 — CID 155545109

IUPACN-[3-fluoro-4-[4-[hexyl(methyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCCCCCN(C)C1CCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1
InChIInChI=1S/C29H42FN7/c1-6-7-8-9-14-35(5)25-12-15-36(16-13-25)27-11-10-24(17-26(27)30)33-29-31-18-22(4)28(34-29)23-19-32-37(20-23)21(2)3/h10-11,17-21,25H,6-9,12-16H2,1-5H3,(H,31,33,34)
InChIKeyVUAGQMUITDLAIB-UHFFFAOYSA-N
MW507.70 g/mol
LogP6.59
Rot. Bonds11

About N-[3-fluoro-4-[4-[hexyl(methyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

N-[3-fluoro-4-[4-[hexyl(methyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 155545109) has the molecular formula C29H42FN7 and a molecular weight of 507.70 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-[hexyl(methyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-[4-[hexyl(methyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID155545109
Molecular FormulaC29H42FN7
Molecular Weight507.70 g/mol
Exact Mass507.35
IUPAC NameN-[3-fluoro-4-[4-[hexyl(methyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCCCCCN(C)C1CCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1
InChIInChI=1S/C29H42FN7/c1-6-7-8-9-14-35(5)25-12-15-36(16-13-25)27-11-10-24(17-26(27)30)33-29-31-18-22(4)28(34-29)23-19-32-37(20-23)21(2)3/h10-11,17-21,25H,6-9,12-16H2,1-5H3,(H,31,33,34)
InChIKeyVUAGQMUITDLAIB-UHFFFAOYSA-N
XLogP6.59
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[4-[hexyl(methyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[3-fluoro-4-[4-[hexyl(methyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (CID 155545109) is N-[3-fluoro-4-[4-[hexyl(methyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-fluoro-4-[4-[hexyl(methyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[3-fluoro-4-[4-[hexyl(methyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is CCCCCCN(C)C1CCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1.
What is the InChIKey of N-[3-fluoro-4-[4-[hexyl(methyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is VUAGQMUITDLAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FN7/c1-6-7-8-9-14-35(5)25-12-15-36(16-13-25)27-11-10-24(17-26(27)30)33-29-31-18-22(4)28(34-29)23-19-32-37(20-23)21(2)3/h10-11,17-21,25H,6-9,12-16H2,1-5H3,(H,31,33,34).
What are the key properties of N-[3-fluoro-4-[4-[hexyl(methyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
N-[3-fluoro-4-[4-[hexyl(methyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 507.70 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[4-[hexyl(methyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 155545109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).