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

C32H35FN8O2 — CID 172626432

IUPAC[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3ccc(C(=O)N4CCNCC4)cc3)cn2)n1
InChIInChI=1S/C32H35FN8O2/c1-43-27-6-2-5-25(33)30(27)31-36-12-11-28(39-31)38-29-18-26(41-15-3-4-23(34)20-41)24(19-37-29)21-7-9-22(10-8-21)32(42)40-16-13-35-14-17-40/h2,5-12,18-19,23,35H,3-4,13-17,20,34H2,1H3,(H,36,37,38,39)/t23-/m0/s1
InChIKeyHWQZJYGRVIGUTH-QHCPKHFHSA-N
MW582.68 g/mol
LogP4.07
Rot. Bonds7

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

[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone (PubChem CID 172626432) has the molecular formula C32H35FN8O2 and a molecular weight of 582.68 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]-piperazin-1-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]-piperazin-1-ylmethanone
PubChem CID172626432
Molecular FormulaC32H35FN8O2
Molecular Weight582.68 g/mol
Exact Mass582.29
IUPAC Name[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3ccc(C(=O)N4CCNCC4)cc3)cn2)n1
InChIInChI=1S/C32H35FN8O2/c1-43-27-6-2-5-25(33)30(27)31-36-12-11-28(39-31)38-29-18-26(41-15-3-4-23(34)20-41)24(19-37-29)21-7-9-22(10-8-21)32(42)40-16-13-35-14-17-40/h2,5-12,18-19,23,35H,3-4,13-17,20,34H2,1H3,(H,36,37,38,39)/t23-/m0/s1
InChIKeyHWQZJYGRVIGUTH-QHCPKHFHSA-N
XLogP4.07
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 54.07
H-Bond Donors ≤ 53
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]-piperazin-1-ylmethanone with MolForge

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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]-piperazin-1-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]-piperazin-1-ylmethanone (CID 172626432) is [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-piperazin-1-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]-piperazin-1-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]-piperazin-1-ylmethanone is COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3ccc(C(=O)N4CCNCC4)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]-piperazin-1-ylmethanone?
The InChIKey is HWQZJYGRVIGUTH-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H35FN8O2/c1-43-27-6-2-5-25(33)30(27)31-36-12-11-28(39-31)38-29-18-26(41-15-3-4-23(34)20-41)24(19-37-29)21-7-9-22(10-8-21)32(42)40-16-13-35-14-17-40/h2,5-12,18-19,23,35H,3-4,13-17,20,34H2,1H3,(H,36,37,38,39)/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]-piperazin-1-ylmethanone?
[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 582.68 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 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]-piperazin-1-ylmethanone is sourced from PubChem (CID 172626432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).