[(3S)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone

C23H25N5O2 — CID 124971390

IUPAC[(3S)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCOc1ccc(Nc2cc(C)nc([C@H]3CCN(C(=O)c4cnc(C)cn4)C3)c2)cc1
InChIInChI=1S/C23H25N5O2/c1-15-10-19(27-18-4-6-20(30-3)7-5-18)11-21(26-15)17-8-9-28(14-17)23(29)22-13-24-16(2)12-25-22/h4-7,10-13,17H,8-9,14H2,1-3H3,(H,26,27)/t17-/m0/s1
InChIKeyJWDCIJPBCHNVNX-KRWDZBQOSA-N
MW403.49 g/mol
LogP3.87
Rot. Bonds5

About [(3S)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone

[(3S)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone (PubChem CID 124971390) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is [(3S)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
PubChem CID124971390
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name[(3S)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCOc1ccc(Nc2cc(C)nc([C@H]3CCN(C(=O)c4cnc(C)cn4)C3)c2)cc1
InChIInChI=1S/C23H25N5O2/c1-15-10-19(27-18-4-6-20(30-3)7-5-18)11-21(26-15)17-8-9-28(14-17)23(29)22-13-24-16(2)12-25-22/h4-7,10-13,17H,8-9,14H2,1-3H3,(H,26,27)/t17-/m0/s1
InChIKeyJWDCIJPBCHNVNX-KRWDZBQOSA-N
XLogP3.87
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-[6-methyl-4-(4-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 124966610
[(3S)-3-[4-(4-fluoroanilino)-6-methyl-2-pyridinyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 124971967
2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 124988539
(2,6-dimethoxyphenyl)-[3-[4-(3-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 110130260
[(3R)-3-[4-(3-methoxyanilino)-6-methyl-2-pyridinyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 125026598
[3-[6-methyl-4-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 127249016
N-(4-methoxyphenyl)-4-methyl-2-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 110084827
2-(dimethylamino)-1-[3-[4-(3-methoxyanilino)-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone
CID 110088939
[2-[6-methyl-4-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]morpholin-4-yl]-(5-methylpyrazin-2-yl)methanone
CID 127251614
[(2S)-2-[6-methyl-4-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]morpholin-4-yl]-(5-methylpyrazin-2-yl)methanone
CID 124965137
(1-methylpyrazol-3-yl)-[(3S)-3-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 124941665
(5-methoxy-1H-indol-3-yl)-[3-[6-methyl-4-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]methanone
CID 110265018

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
The IUPAC name of [(3S)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone (CID 124971390) is [(3S)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone.
What is the SMILES notation for [(3S)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
The canonical SMILES for [(3S)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone is COc1ccc(Nc2cc(C)nc([C@H]3CCN(C(=O)c4cnc(C)cn4)C3)c2)cc1.
What is the InChIKey of [(3S)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
The InChIKey is JWDCIJPBCHNVNX-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-15-10-19(27-18-4-6-20(30-3)7-5-18)11-21(26-15)17-8-9-28(14-17)23(29)22-13-24-16(2)12-25-22/h4-7,10-13,17H,8-9,14H2,1-3H3,(H,26,27)/t17-/m0/s1.
What are the key properties of [(3S)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
[(3S)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone has a molecular weight of 403.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone is sourced from PubChem (CID 124971390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).