N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-(oxan-4-yl)-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine

C31H34FN7O2 — CID 172626694

IUPACN-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-(oxan-4-yl)-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3ccc(C4CCOCC4)nc3)cn2)n1
InChIInChI=1S/C31H34FN7O2/c1-40-27-6-2-5-24(32)30(27)31-34-12-9-28(38-31)37-29-16-26(39-13-3-4-22(33)19-39)23(18-36-29)21-7-8-25(35-17-21)20-10-14-41-15-11-20/h2,5-9,12,16-18,20,22H,3-4,10-11,13-15,19,33H2,1H3,(H,34,36,37,38)/t22-/m0/s1
InChIKeyZAYNZOIAXMMQGX-QFIPXVFZSA-N
MW555.66 g/mol
LogP5.31
Rot. Bonds7

About N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-(oxan-4-yl)-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine

N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-(oxan-4-yl)-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine (PubChem CID 172626694) has the molecular formula C31H34FN7O2 and a molecular weight of 555.66 g/mol. Its IUPAC name is N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-(oxan-4-yl)-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-(oxan-4-yl)-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine
PubChem CID172626694
Molecular FormulaC31H34FN7O2
Molecular Weight555.66 g/mol
Exact Mass555.28
IUPAC NameN-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-(oxan-4-yl)-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3ccc(C4CCOCC4)nc3)cn2)n1
InChIInChI=1S/C31H34FN7O2/c1-40-27-6-2-5-24(32)30(27)31-34-12-9-28(38-31)37-29-16-26(39-13-3-4-22(33)19-39)23(18-36-29)21-7-8-25(35-17-21)20-10-14-41-15-11-20/h2,5-9,12,16-18,20,22H,3-4,10-11,13-15,19,33H2,1H3,(H,34,36,37,38)/t22-/m0/s1
InChIKeyZAYNZOIAXMMQGX-QFIPXVFZSA-N
XLogP5.31
TPSA111.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-(oxan-4-yl)-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?
The IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-(oxan-4-yl)-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine (CID 172626694) is N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-(oxan-4-yl)-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-(oxan-4-yl)-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-(oxan-4-yl)-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine is COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3ccc(C4CCOCC4)nc3)cn2)n1.
What is the InChIKey of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-(oxan-4-yl)-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?
The InChIKey is ZAYNZOIAXMMQGX-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H34FN7O2/c1-40-27-6-2-5-24(32)30(27)31-34-12-9-28(38-31)37-29-16-26(39-13-3-4-22(33)19-39)23(18-36-29)21-7-8-25(35-17-21)20-10-14-41-15-11-20/h2,5-9,12,16-18,20,22H,3-4,10-11,13-15,19,33H2,1H3,(H,34,36,37,38)/t22-/m0/s1.
What are the key properties of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-(oxan-4-yl)-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?
N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-(oxan-4-yl)-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine has a molecular weight of 555.66 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-(oxan-4-yl)-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 172626694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).