N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C24H29N7OS — CID 138579122

IUPACN-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESC=CCN1CCC[C@H](Nc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1
InChIInChI=1S/C24H29N7OS/c1-4-12-31-13-6-9-18(15-31)27-23-25-11-10-20(28-23)29-24-26-14-19(33-24)22(32)30-21-16(2)7-5-8-17(21)3/h4-5,7-8,10-11,14,18H,1,6,9,12-13,15H2,2-3H3,(H,30,32)(H2,25,26,27,28,29)/t18-/m0/s1
InChIKeyJKQPRCNUJYSJSQ-SFHVURJKSA-N
MW463.61 g/mol
LogP4.61
Rot. Bonds8

About N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 138579122) has the molecular formula C24H29N7OS and a molecular weight of 463.61 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID138579122
Molecular FormulaC24H29N7OS
Molecular Weight463.61 g/mol
Exact Mass463.22
IUPAC NameN-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESC=CCN1CCC[C@H](Nc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1
InChIInChI=1S/C24H29N7OS/c1-4-12-31-13-6-9-18(15-31)27-23-25-11-10-20(28-23)29-24-26-14-19(33-24)22(32)30-21-16(2)7-5-8-17(21)3/h4-5,7-8,10-11,14,18H,1,6,9,12-13,15H2,2-3H3,(H,30,32)(H2,25,26,27,28,29)/t18-/m0/s1
InChIKeyJKQPRCNUJYSJSQ-SFHVURJKSA-N
XLogP4.61
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 138579122) is N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is C=CCN1CCC[C@H](Nc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is JKQPRCNUJYSJSQ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29N7OS/c1-4-12-31-13-6-9-18(15-31)27-23-25-11-10-20(28-23)29-24-26-14-19(33-24)22(32)30-21-16(2)7-5-8-17(21)3/h4-5,7-8,10-11,14,18H,1,6,9,12-13,15H2,2-3H3,(H,30,32)(H2,25,26,27,28,29)/t18-/m0/s1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 463.61 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 138579122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).