1-[[8-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol

C33H34N6OS — CID 135146000

IUPAC1-[[8-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
SMILESCc1c(Nc2nccc3cc(CN4CCC(O)C4)cnc23)cccc1-c1cccc(-c2nc3c(s2)CNCC3)c1C
InChIInChI=1S/C33H34N6OS/c1-20-25(5-3-7-27(20)33-38-29-10-12-34-17-30(29)41-33)26-6-4-8-28(21(26)2)37-32-31-23(9-13-35-32)15-22(16-36-31)18-39-14-11-24(40)19-39/h3-9,13,15-16,24,34,40H,10-12,14,17-19H2,1-2H3,(H,35,37)
InChIKeyJJEVHYATMQBRIB-UHFFFAOYSA-N
MW562.74 g/mol
LogP5.99
Rot. Bonds6

About 1-[[8-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol

1-[[8-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol (PubChem CID 135146000) has the molecular formula C33H34N6OS and a molecular weight of 562.74 g/mol. Its IUPAC name is 1-[[8-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[8-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
PubChem CID135146000
Molecular FormulaC33H34N6OS
Molecular Weight562.74 g/mol
Exact Mass562.25
IUPAC Name1-[[8-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
SMILESCc1c(Nc2nccc3cc(CN4CCC(O)C4)cnc23)cccc1-c1cccc(-c2nc3c(s2)CNCC3)c1C
InChIInChI=1S/C33H34N6OS/c1-20-25(5-3-7-27(20)33-38-29-10-12-34-17-30(29)41-33)26-6-4-8-28(21(26)2)37-32-31-23(9-13-35-32)15-22(16-36-31)18-39-14-11-24(40)19-39/h3-9,13,15-16,24,34,40H,10-12,14,17-19H2,1-2H3,(H,35,37)
InChIKeyJJEVHYATMQBRIB-UHFFFAOYSA-N
XLogP5.99
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[[8-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol with MolForge

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Related Compounds

1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
CID 135145756
2-(dimethylamino)-1-[2-[2-methyl-3-[2-methyl-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]ethanone
CID 175711284
(3R)-1-[[8-[2-chloro-3-[3-[5-[2-[(3S)-3-hydroxypyrrolidin-1-yl]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135146099
(3R)-1-[[8-(2-methylanilino)-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
CID 169284112
(3R)-1-[[8-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
CID 159898898
1-[[8-[3-[3-[[7-[(2-hydroxypropylamino)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
CID 135145762
N-[2-chloro-3-[2-chloro-3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide
CID 135146007
N-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide
CID 135146005
8-chloro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde
CID 135146575
8-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]methyl]-1,7-naphthyridine-3-carbaldehyde
CID 160618069
1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 175878045
2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(piperidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 175787406

Frequently Asked Questions

What is the IUPAC name of 1-[[8-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[8-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol (CID 135146000) is 1-[[8-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[8-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[8-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol is Cc1c(Nc2nccc3cc(CN4CCC(O)C4)cnc23)cccc1-c1cccc(-c2nc3c(s2)CNCC3)c1C.
What is the InChIKey of 1-[[8-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?
The InChIKey is JJEVHYATMQBRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6OS/c1-20-25(5-3-7-27(20)33-38-29-10-12-34-17-30(29)41-33)26-6-4-8-28(21(26)2)37-32-31-23(9-13-35-32)15-22(16-36-31)18-39-14-11-24(40)19-39/h3-9,13,15-16,24,34,40H,10-12,14,17-19H2,1-2H3,(H,35,37).
What are the key properties of 1-[[8-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?
1-[[8-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol has a molecular weight of 562.74 g/mol, XLogP of 5.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 135146000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).