[(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone

C26H27N7O2 — CID 125003731

IUPAC[(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone
SMILESCOc1cccc(-c2cnc(N)nc2[C@@H]2CCCCN2C(=O)c2ccnc(-c3cnn(C)c3)c2)c1
InChIInChI=1S/C26H27N7O2/c1-32-16-19(14-30-32)22-13-18(9-10-28-22)25(34)33-11-4-3-8-23(33)24-21(15-29-26(27)31-24)17-6-5-7-20(12-17)35-2/h5-7,9-10,12-16,23H,3-4,8,11H2,1-2H3,(H2,27,29,31)/t23-/m0/s1
InChIKeySTNKCARFPODBLL-QHCPKHFHSA-N
MW469.55 g/mol
LogP3.90
Rot. Bonds5

About [(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone

[(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone (PubChem CID 125003731) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is [(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone
PubChem CID125003731
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC Name[(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone
SMILESCOc1cccc(-c2cnc(N)nc2[C@@H]2CCCCN2C(=O)c2ccnc(-c3cnn(C)c3)c2)c1
InChIInChI=1S/C26H27N7O2/c1-32-16-19(14-30-32)22-13-18(9-10-28-22)25(34)33-11-4-3-8-23(33)24-21(15-29-26(27)31-24)17-6-5-7-20(12-17)35-2/h5-7,9-10,12-16,23H,3-4,8,11H2,1-2H3,(H2,27,29,31)/t23-/m0/s1
InChIKeySTNKCARFPODBLL-QHCPKHFHSA-N
XLogP3.90
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95836884
[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 110266755
[(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone
CID 125024530
[(2S)-2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95837127
[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 95836747
[(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone
CID 124958973
[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 110253092
[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone
CID 95814883
5-(3-methoxyphenyl)-4-[(2R)-1-(quinoxalin-6-ylmethyl)piperidin-2-yl]pyrimidin-2-amine
CID 95837063
1-[(2S)-2-[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95814972
1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95836937
1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone
CID 95836907

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone?
The IUPAC name of [(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone (CID 125003731) is [(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone.
What is the SMILES notation for [(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone?
The canonical SMILES for [(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone is COc1cccc(-c2cnc(N)nc2[C@@H]2CCCCN2C(=O)c2ccnc(-c3cnn(C)c3)c2)c1.
What is the InChIKey of [(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone?
The InChIKey is STNKCARFPODBLL-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-32-16-19(14-30-32)22-13-18(9-10-28-22)25(34)33-11-4-3-8-23(33)24-21(15-29-26(27)31-24)17-6-5-7-20(12-17)35-2/h5-7,9-10,12-16,23H,3-4,8,11H2,1-2H3,(H2,27,29,31)/t23-/m0/s1.
What are the key properties of [(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone?
[(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone has a molecular weight of 469.55 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone is sourced from PubChem (CID 125003731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).