[(3S)-3-[6-methyl-4-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone

C25H29N5O2 — CID 95834919

IUPAC[(3S)-3-[6-methyl-4-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
SMILESCc1cc(Nc2ncccn2)cc([C@H]2CCCN(C(=O)c3c(C)oc4c3CCCC4)C2)n1
InChIInChI=1S/C25H29N5O2/c1-16-13-19(29-25-26-10-6-11-27-25)14-21(28-16)18-7-5-12-30(15-18)24(31)23-17(2)32-22-9-4-3-8-20(22)23/h6,10-11,13-14,18H,3-5,7-9,12,15H2,1-2H3,(H,26,27,28,29)/t18-/m0/s1
InChIKeyXURZLGLUILVSBV-SFHVURJKSA-N
MW431.54 g/mol
LogP4.72
Rot. Bonds4

About [(3S)-3-[6-methyl-4-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone

[(3S)-3-[6-methyl-4-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone (PubChem CID 95834919) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is [(3S)-3-[6-methyl-4-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[6-methyl-4-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
PubChem CID95834919
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name[(3S)-3-[6-methyl-4-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
SMILESCc1cc(Nc2ncccn2)cc([C@H]2CCCN(C(=O)c3c(C)oc4c3CCCC4)C2)n1
InChIInChI=1S/C25H29N5O2/c1-16-13-19(29-25-26-10-6-11-27-25)14-21(28-16)18-7-5-12-30(15-18)24(31)23-17(2)32-22-9-4-3-8-20(22)23/h6,10-11,13-14,18H,3-5,7-9,12,15H2,1-2H3,(H,26,27,28,29)/t18-/m0/s1
InChIKeyXURZLGLUILVSBV-SFHVURJKSA-N
XLogP4.72
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-[6-methyl-4-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

N-cyclohexyl-N-methyl-2-[3-[6-methyl-4-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]acetamide
CID 110264925
3-cyclopentyl-1-[(3R)-3-[6-methyl-4-(pyrimidin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 124952390
(2-amino-3-pyridinyl)-[(3S)-3-[6-methyl-4-(4-methylanilino)-2-pyridinyl]piperidin-1-yl]methanone
CID 124958014
cyclopentyl-[3-[6-methyl-4-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]methanone
CID 110264956
[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
CID 95835410
[(3R)-3-[4-(3-methoxyanilino)-6-methyl-2-pyridinyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 125026598
[(3S)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
CID 92630595
[(3S)-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 95834881
5-[(3S)-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 95834921
3-(furan-2-yl)-1-[3-[6-methyl-4-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]prop-2-en-1-one
CID 171147493
1-[3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 110264963
(E)-1-[3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]piperidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 132766815

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[6-methyl-4-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
The IUPAC name of [(3S)-3-[6-methyl-4-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone (CID 95834919) is [(3S)-3-[6-methyl-4-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone.
What is the SMILES notation for [(3S)-3-[6-methyl-4-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
The canonical SMILES for [(3S)-3-[6-methyl-4-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone is Cc1cc(Nc2ncccn2)cc([C@H]2CCCN(C(=O)c3c(C)oc4c3CCCC4)C2)n1.
What is the InChIKey of [(3S)-3-[6-methyl-4-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
The InChIKey is XURZLGLUILVSBV-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-16-13-19(29-25-26-10-6-11-27-25)14-21(28-16)18-7-5-12-30(15-18)24(31)23-17(2)32-22-9-4-3-8-20(22)23/h6,10-11,13-14,18H,3-5,7-9,12,15H2,1-2H3,(H,26,27,28,29)/t18-/m0/s1.
What are the key properties of [(3S)-3-[6-methyl-4-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
[(3S)-3-[6-methyl-4-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone has a molecular weight of 431.54 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[6-methyl-4-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 95834919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).