[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C23H24N6O2S — CID 167433008

IUPAC[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1nc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCC[C@@H]5CO)cc4c3)n2)c(C)s1
InChIInChI=1S/C23H24N6O2S/c1-13-21(25-14(2)32-13)19-7-8-24-23(28-19)26-16-5-6-18-15(10-16)11-20(27-18)22(31)29-9-3-4-17(29)12-30/h5-8,10-11,17,27,30H,3-4,9,12H2,1-2H3,(H,24,26,28)/t17-/m1/s1
InChIKeyZFAFQIQQNNVFHL-QGZVFWFLSA-N
MW448.55 g/mol
LogP4.04
Rot. Bonds5

About [5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 167433008) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is [5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID167433008
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1nc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCC[C@@H]5CO)cc4c3)n2)c(C)s1
InChIInChI=1S/C23H24N6O2S/c1-13-21(25-14(2)32-13)19-7-8-24-23(28-19)26-16-5-6-18-15(10-16)11-20(27-18)22(31)29-9-3-4-17(29)12-30/h5-8,10-11,17,27,30H,3-4,9,12H2,1-2H3,(H,24,26,28)/t17-/m1/s1
InChIKeyZFAFQIQQNNVFHL-QGZVFWFLSA-N
XLogP4.04
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

(5-chloro-1H-indol-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 91649902
(5-fluoro-1H-indol-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99698506
(4-methylpiperazin-1-yl)-[5-[[4-(4-methyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone
CID 71233837
[5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 89395487
[5-[[4-[4-(3-hydroxy-2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71235779
[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 71233665
(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 78043501
[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 71233669
[4-(oxan-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 123649106
[4-(2-methoxyethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 71233752
[5-[[4-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71233659
[5-[[4-(4-butoxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone
CID 71233763

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 167433008) is [5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is Cc1nc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCC[C@@H]5CO)cc4c3)n2)c(C)s1.
What is the InChIKey of [5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZFAFQIQQNNVFHL-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-13-21(25-14(2)32-13)19-7-8-24-23(28-19)26-16-5-6-18-15(10-16)11-20(27-18)22(31)29-9-3-4-17(29)12-30/h5-8,10-11,17,27,30H,3-4,9,12H2,1-2H3,(H,24,26,28)/t17-/m1/s1.
What are the key properties of [5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 448.55 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 167433008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).