2-[[4-[1-(cyanomethyl)pyrrolidin-2-yl]pyrimidin-2-yl]amino]-N-(2-propan-2-yloxyethyl)-1,3-thiazole-4-carboxamide

C19H25N7O2S — CID 132766428

IUPAC2-[[4-[1-(cyanomethyl)pyrrolidin-2-yl]pyrimidin-2-yl]amino]-N-(2-propan-2-yloxyethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)OCCNC(=O)c1csc(Nc2nccc(C3CCCN3CC#N)n2)n1
InChIInChI=1S/C19H25N7O2S/c1-13(2)28-11-8-21-17(27)15-12-29-19(24-15)25-18-22-7-5-14(23-18)16-4-3-9-26(16)10-6-20/h5,7,12-13,16H,3-4,8-11H2,1-2H3,(H,21,27)(H,22,23,24,25)
InChIKeyNMTZDTXKHXCYPL-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.49
Rot. Bonds9

About 2-[[4-[1-(cyanomethyl)pyrrolidin-2-yl]pyrimidin-2-yl]amino]-N-(2-propan-2-yloxyethyl)-1,3-thiazole-4-carboxamide

2-[[4-[1-(cyanomethyl)pyrrolidin-2-yl]pyrimidin-2-yl]amino]-N-(2-propan-2-yloxyethyl)-1,3-thiazole-4-carboxamide (PubChem CID 132766428) has the molecular formula C19H25N7O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[[4-[1-(cyanomethyl)pyrrolidin-2-yl]pyrimidin-2-yl]amino]-N-(2-propan-2-yloxyethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-[1-(cyanomethyl)pyrrolidin-2-yl]pyrimidin-2-yl]amino]-N-(2-propan-2-yloxyethyl)-1,3-thiazole-4-carboxamide
PubChem CID132766428
Molecular FormulaC19H25N7O2S
Molecular Weight415.52 g/mol
Exact Mass415.18
IUPAC Name2-[[4-[1-(cyanomethyl)pyrrolidin-2-yl]pyrimidin-2-yl]amino]-N-(2-propan-2-yloxyethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)OCCNC(=O)c1csc(Nc2nccc(C3CCCN3CC#N)n2)n1
InChIInChI=1S/C19H25N7O2S/c1-13(2)28-11-8-21-17(27)15-12-29-19(24-15)25-18-22-7-5-14(23-18)16-4-3-9-26(16)10-6-20/h5,7,12-13,16H,3-4,8-11H2,1-2H3,(H,21,27)(H,22,23,24,25)
InChIKeyNMTZDTXKHXCYPL-UHFFFAOYSA-N
XLogP2.49
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide
CID 132771700
2-[[6-[1-(cyanomethyl)pyrrolidin-2-yl]-2-pyridinyl]amino]-N-cyclopropyl-1,3-thiazole-4-carboxamide
CID 132771049
2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-morpholin-4-yl-1,3-thiazole-4-carboxamide
CID 132772288
2-[[6-[1-(cyanomethyl)pyrrolidin-2-yl]-2-pyridinyl]amino]-N-[(4-phenyloxan-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 132773926
N-(2-methylpropyl)-2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxamide
CID 90505942
1-[2-[2-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 110267168
N-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxamide
CID 90505960
2-[(2S)-2-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]acetamide
CID 95842902
2-(4-methoxyanilino)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide
CID 42813234
2-[2-[6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanol
CID 110268824
4-[(2R)-1-(2-phenylethyl)pyrrolidin-2-yl]-N-pyrimidin-2-ylpyrimidin-2-amine
CID 95837499
2-(2,4-dimethoxyanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 16955025

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(cyanomethyl)pyrrolidin-2-yl]pyrimidin-2-yl]amino]-N-(2-propan-2-yloxyethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[4-[1-(cyanomethyl)pyrrolidin-2-yl]pyrimidin-2-yl]amino]-N-(2-propan-2-yloxyethyl)-1,3-thiazole-4-carboxamide (CID 132766428) is 2-[[4-[1-(cyanomethyl)pyrrolidin-2-yl]pyrimidin-2-yl]amino]-N-(2-propan-2-yloxyethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[4-[1-(cyanomethyl)pyrrolidin-2-yl]pyrimidin-2-yl]amino]-N-(2-propan-2-yloxyethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[4-[1-(cyanomethyl)pyrrolidin-2-yl]pyrimidin-2-yl]amino]-N-(2-propan-2-yloxyethyl)-1,3-thiazole-4-carboxamide is CC(C)OCCNC(=O)c1csc(Nc2nccc(C3CCCN3CC#N)n2)n1.
What is the InChIKey of 2-[[4-[1-(cyanomethyl)pyrrolidin-2-yl]pyrimidin-2-yl]amino]-N-(2-propan-2-yloxyethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is NMTZDTXKHXCYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O2S/c1-13(2)28-11-8-21-17(27)15-12-29-19(24-15)25-18-22-7-5-14(23-18)16-4-3-9-26(16)10-6-20/h5,7,12-13,16H,3-4,8-11H2,1-2H3,(H,21,27)(H,22,23,24,25).
What are the key properties of 2-[[4-[1-(cyanomethyl)pyrrolidin-2-yl]pyrimidin-2-yl]amino]-N-(2-propan-2-yloxyethyl)-1,3-thiazole-4-carboxamide?
2-[[4-[1-(cyanomethyl)pyrrolidin-2-yl]pyrimidin-2-yl]amino]-N-(2-propan-2-yloxyethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(cyanomethyl)pyrrolidin-2-yl]pyrimidin-2-yl]amino]-N-(2-propan-2-yloxyethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 132766428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).