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

C28H38FN7O — CID 155546322

IUPACN-[3-fluoro-4-[4-[methyl(oxolan-2-ylmethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(N3CCC(N(C)CC4CCCO4)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C28H38FN7O/c1-19(2)36-17-21(16-31-36)27-20(3)15-30-28(33-27)32-22-7-8-26(25(29)14-22)35-11-9-23(10-12-35)34(4)18-24-6-5-13-37-24/h7-8,14-17,19,23-24H,5-6,9-13,18H2,1-4H3,(H,30,32,33)
InChIKeyUQHNPGACQDQJIA-UHFFFAOYSA-N
MW507.66 g/mol
LogP5.19
Rot. Bonds8

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

N-[3-fluoro-4-[4-[methyl(oxolan-2-ylmethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 155546322) has the molecular formula C28H38FN7O and a molecular weight of 507.66 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-[methyl(oxolan-2-ylmethyl)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-[methyl(oxolan-2-ylmethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID155546322
Molecular FormulaC28H38FN7O
Molecular Weight507.66 g/mol
Exact Mass507.31
IUPAC NameN-[3-fluoro-4-[4-[methyl(oxolan-2-ylmethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(N3CCC(N(C)CC4CCCO4)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C28H38FN7O/c1-19(2)36-17-21(16-31-36)27-20(3)15-30-28(33-27)32-22-7-8-26(25(29)14-22)35-11-9-23(10-12-35)34(4)18-24-6-5-13-37-24/h7-8,14-17,19,23-24H,5-6,9-13,18H2,1-4H3,(H,30,32,33)
InChIKeyUQHNPGACQDQJIA-UHFFFAOYSA-N
XLogP5.19
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-fluoro-4-[4-[methyl(oxolan-2-ylmethyl)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-[methyl(oxolan-2-ylmethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (CID 155546322) is N-[3-fluoro-4-[4-[methyl(oxolan-2-ylmethyl)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-[methyl(oxolan-2-ylmethyl)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-[methyl(oxolan-2-ylmethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is Cc1cnc(Nc2ccc(N3CCC(N(C)CC4CCCO4)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1.
What is the InChIKey of N-[3-fluoro-4-[4-[methyl(oxolan-2-ylmethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is UQHNPGACQDQJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN7O/c1-19(2)36-17-21(16-31-36)27-20(3)15-30-28(33-27)32-22-7-8-26(25(29)14-22)35-11-9-23(10-12-35)34(4)18-24-6-5-13-37-24/h7-8,14-17,19,23-24H,5-6,9-13,18H2,1-4H3,(H,30,32,33).
What are the key properties of N-[3-fluoro-4-[4-[methyl(oxolan-2-ylmethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
N-[3-fluoro-4-[4-[methyl(oxolan-2-ylmethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 507.66 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[4-[methyl(oxolan-2-ylmethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 155546322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).