[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone

C32H34FN7O3 — CID 172626482

IUPAC[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3ccc(C(=O)N4CCOCC4)cc3)cn2)n1
InChIInChI=1S/C32H34FN7O3/c1-42-27-6-2-5-25(33)30(27)31-35-12-11-28(38-31)37-29-18-26(40-13-3-4-23(34)20-40)24(19-36-29)21-7-9-22(10-8-21)32(41)39-14-16-43-17-15-39/h2,5-12,18-19,23H,3-4,13-17,20,34H2,1H3,(H,35,36,37,38)/t23-/m0/s1
InChIKeyPGHQEZRNODPBCC-QHCPKHFHSA-N
MW583.67 g/mol
LogP4.50
Rot. Bonds7

About [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone

[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 172626482) has the molecular formula C32H34FN7O3 and a molecular weight of 583.67 g/mol. Its IUPAC name is [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone
PubChem CID172626482
Molecular FormulaC32H34FN7O3
Molecular Weight583.67 g/mol
Exact Mass583.27
IUPAC Name[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3ccc(C(=O)N4CCOCC4)cc3)cn2)n1
InChIInChI=1S/C32H34FN7O3/c1-42-27-6-2-5-25(33)30(27)31-35-12-11-28(38-31)37-29-18-26(40-13-3-4-23(34)20-40)24(19-36-29)21-7-9-22(10-8-21)32(41)39-14-16-43-17-15-39/h2,5-12,18-19,23H,3-4,13-17,20,34H2,1H3,(H,35,36,37,38)/t23-/m0/s1
InChIKeyPGHQEZRNODPBCC-QHCPKHFHSA-N
XLogP4.50
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.67
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone (CID 172626482) is [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone is COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3ccc(C(=O)N4CCOCC4)cc3)cn2)n1.
What is the InChIKey of [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is PGHQEZRNODPBCC-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H34FN7O3/c1-42-27-6-2-5-25(33)30(27)31-35-12-11-28(38-31)37-29-18-26(40-13-3-4-23(34)20-40)24(19-36-29)21-7-9-22(10-8-21)32(41)39-14-16-43-17-15-39/h2,5-12,18-19,23H,3-4,13-17,20,34H2,1H3,(H,35,36,37,38)/t23-/m0/s1.
What are the key properties of [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone?
[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 583.67 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 172626482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).