N-[4-[4-[butyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

C27H38FN7 — CID 155511764

IUPACN-[4-[4-[butyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCCCN(C)C1CCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1
InChIInChI=1S/C27H38FN7/c1-6-7-12-33(5)23-10-13-34(14-11-23)25-9-8-22(15-24(25)28)31-27-29-16-20(4)26(32-27)21-17-30-35(18-21)19(2)3/h8-9,15-19,23H,6-7,10-14H2,1-5H3,(H,29,31,32)
InChIKeyRCZNPCWYCXMLFZ-UHFFFAOYSA-N
MW479.65 g/mol
LogP5.81
Rot. Bonds9

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

N-[4-[4-[butyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 155511764) has the molecular formula C27H38FN7 and a molecular weight of 479.65 g/mol. Its IUPAC name is N-[4-[4-[butyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[4-[butyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID155511764
Molecular FormulaC27H38FN7
Molecular Weight479.65 g/mol
Exact Mass479.32
IUPAC NameN-[4-[4-[butyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCCCN(C)C1CCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1
InChIInChI=1S/C27H38FN7/c1-6-7-12-33(5)23-10-13-34(14-11-23)25-9-8-22(15-24(25)28)31-27-29-16-20(4)26(32-27)21-17-30-35(18-21)19(2)3/h8-9,15-19,23H,6-7,10-14H2,1-5H3,(H,29,31,32)
InChIKeyRCZNPCWYCXMLFZ-UHFFFAOYSA-N
XLogP5.81
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[butyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-[4-[butyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (CID 155511764) is N-[4-[4-[butyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[4-[butyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[4-[butyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is CCCCN(C)C1CCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1.
What is the InChIKey of N-[4-[4-[butyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is RCZNPCWYCXMLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN7/c1-6-7-12-33(5)23-10-13-34(14-11-23)25-9-8-22(15-24(25)28)31-27-29-16-20(4)26(32-27)21-17-30-35(18-21)19(2)3/h8-9,15-19,23H,6-7,10-14H2,1-5H3,(H,29,31,32).
What are the key properties of N-[4-[4-[butyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
N-[4-[4-[butyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 479.65 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[butyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 155511764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).