[(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

C25H29N5O2 — CID 95835410

IUPAC[(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
SMILESCc1cc(C)nc(Nc2cccc([C@@H]3CCCN3C(=O)c3c(C)oc4c3CCCC4)n2)n1
InChIInChI=1S/C25H29N5O2/c1-15-14-16(2)27-25(26-15)29-22-12-6-9-19(28-22)20-10-7-13-30(20)24(31)23-17(3)32-21-11-5-4-8-18(21)23/h6,9,12,14,20H,4-5,7-8,10-11,13H2,1-3H3,(H,26,27,28,29)/t20-/m0/s1
InChIKeyHBNODAJIAQQHMJ-FQEVSTJZSA-N
MW431.54 g/mol
LogP4.99
Rot. Bonds4

About [(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

[(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 (PubChem CID 95835410) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID95835410
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name[(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
SMILESCc1cc(C)nc(Nc2cccc([C@@H]3CCCN3C(=O)c3c(C)oc4c3CCCC4)n2)n1
InChIInChI=1S/C25H29N5O2/c1-15-14-16(2)27-25(26-15)29-22-12-6-9-19(28-22)20-10-7-13-30(20)24(31)23-17(3)32-21-11-5-4-8-18(21)23/h6,9,12,14,20H,4-5,7-8,10-11,13H2,1-3H3,(H,26,27,28,29)/t20-/m0/s1
InChIKeyHBNODAJIAQQHMJ-FQEVSTJZSA-N
XLogP4.99
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 ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(2R)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone
CID 95835638
[(2R)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-(2-ethyl-4-methyl-1,3-oxazol-5-yl)methanone
CID 95835820
[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
CID 110104485
1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 95835184
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 95835106
[(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
1-[(2R)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]ethanone
CID 95836171
1-[2-[6-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 110265055
[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110103818
(2,4-dimethyl-1,3-oxazol-5-yl)-[(2R)-2-[6-(1,3,4-thiadiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 95835314
N-[6-[(2S)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-pyridinyl]-4,6-dimethylpyrimidin-2-amine
CID 95835259
2-amino-1-[2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]ethanone
CID 110269783

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cc(C)nc(Nc2cccc([C@@H]3CCCN3C(=O)c3c(C)oc4c3CCCC4)n2)n1.
What is the InChIKey of [(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?
The InChIKey is HBNODAJIAQQHMJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-15-14-16(2)27-25(26-15)29-22-12-6-9-19(28-22)20-10-7-13-30(20)24(31)23-17(3)32-21-11-5-4-8-18(21)23/h6,9,12,14,20H,4-5,7-8,10-11,13H2,1-3H3,(H,26,27,28,29)/t20-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 431.54 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 95835410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).