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

C29H41FN8O — CID 155512402

IUPACN-[3-fluoro-4-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(N3CCC(N(C)CCN4CCOCC4)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C29H41FN8O/c1-21(2)38-20-23(19-32-38)28-22(3)18-31-29(34-28)33-24-5-6-27(26(30)17-24)37-9-7-25(8-10-37)35(4)11-12-36-13-15-39-16-14-36/h5-6,17-21,25H,7-16H2,1-4H3,(H,31,33,34)
InChIKeyBDNBBVGPSVUBLD-UHFFFAOYSA-N
MW536.70 g/mol
LogP4.34
Rot. Bonds9

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

N-[3-fluoro-4-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 155512402) has the molecular formula C29H41FN8O and a molecular weight of 536.70 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-[methyl(2-morpholin-4-ylethyl)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(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID155512402
Molecular FormulaC29H41FN8O
Molecular Weight536.70 g/mol
Exact Mass536.34
IUPAC NameN-[3-fluoro-4-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(N3CCC(N(C)CCN4CCOCC4)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C29H41FN8O/c1-21(2)38-20-23(19-32-38)28-22(3)18-31-29(34-28)33-24-5-6-27(26(30)17-24)37-9-7-25(8-10-37)35(4)11-12-36-13-15-39-16-14-36/h5-6,17-21,25H,7-16H2,1-4H3,(H,31,33,34)
InChIKeyBDNBBVGPSVUBLD-UHFFFAOYSA-N
XLogP4.34
TPSA74.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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(2-morpholin-4-ylethyl)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(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (CID 155512402) is N-[3-fluoro-4-[4-[methyl(2-morpholin-4-ylethyl)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(2-morpholin-4-ylethyl)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(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is Cc1cnc(Nc2ccc(N3CCC(N(C)CCN4CCOCC4)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1.
What is the InChIKey of N-[3-fluoro-4-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is BDNBBVGPSVUBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN8O/c1-21(2)38-20-23(19-32-38)28-22(3)18-31-29(34-28)33-24-5-6-27(26(30)17-24)37-9-7-25(8-10-37)35(4)11-12-36-13-15-39-16-14-36/h5-6,17-21,25H,7-16H2,1-4H3,(H,31,33,34).
What are the key properties of N-[3-fluoro-4-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
N-[3-fluoro-4-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 536.70 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 155512402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).