(2S)-N-[4-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]piperidine-2-carboxamide

C23H25N5O2 — CID 90739997

IUPAC(2S)-N-[4-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]piperidine-2-carboxamide
SMILESCOc1ccc(-c2cc(Nc3ccc(NC(=O)[C@@H]4CCCCN4)cc3)ncn2)cc1
InChIInChI=1S/C23H25N5O2/c1-30-19-11-5-16(6-12-19)21-14-22(26-15-25-21)27-17-7-9-18(10-8-17)28-23(29)20-4-2-3-13-24-20/h5-12,14-15,20,24H,2-4,13H2,1H3,(H,28,29)(H,25,26,27)/t20-/m0/s1
InChIKeyVMIKHGRQPHFJTO-FQEVSTJZSA-N
MW403.49 g/mol
LogP3.98
Rot. Bonds6

About (2S)-N-[4-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]piperidine-2-carboxamide

(2S)-N-[4-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]piperidine-2-carboxamide (PubChem CID 90739997) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (2S)-N-[4-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]piperidine-2-carboxamide
PubChem CID90739997
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name(2S)-N-[4-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]piperidine-2-carboxamide
SMILESCOc1ccc(-c2cc(Nc3ccc(NC(=O)[C@@H]4CCCCN4)cc3)ncn2)cc1
InChIInChI=1S/C23H25N5O2/c1-30-19-11-5-16(6-12-19)21-14-22(26-15-25-21)27-17-7-9-18(10-8-17)28-23(29)20-4-2-3-13-24-20/h5-12,14-15,20,24H,2-4,13H2,1H3,(H,28,29)(H,25,26,27)/t20-/m0/s1
InChIKeyVMIKHGRQPHFJTO-FQEVSTJZSA-N
XLogP3.98
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]piperidine-2-carboxamide (CID 90739997) is (2S)-N-[4-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]piperidine-2-carboxamide is COc1ccc(-c2cc(Nc3ccc(NC(=O)[C@@H]4CCCCN4)cc3)ncn2)cc1.
What is the InChIKey of (2S)-N-[4-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]piperidine-2-carboxamide?
The InChIKey is VMIKHGRQPHFJTO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-30-19-11-5-16(6-12-19)21-14-22(26-15-25-21)27-17-7-9-18(10-8-17)28-23(29)20-4-2-3-13-24-20/h5-12,14-15,20,24H,2-4,13H2,1H3,(H,28,29)(H,25,26,27)/t20-/m0/s1.
What are the key properties of (2S)-N-[4-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]piperidine-2-carboxamide?
(2S)-N-[4-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]piperidine-2-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]piperidine-2-carboxamide is sourced from PubChem (CID 90739997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).