N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C26H31N7OS2 — CID 25070864

IUPACN-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cnc(Nc2cc(N3CC[C@@H](N4CCCC4)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1
InChIInChI=1S/C26H31N7OS2/c1-17-15-27-25(35-17)29-22-14-23(33-13-10-20(16-33)32-11-2-3-12-32)31-26(30-22)36-21-8-6-19(7-9-21)28-24(34)18-4-5-18/h6-9,14-15,18,20H,2-5,10-13,16H2,1H3,(H,28,34)(H,27,29,30,31)/t20-/m1/s1
InChIKeyUIWZZIHOXQFCCW-HXUWFJFHSA-N
MW521.72 g/mol
LogP5.16
Rot. Bonds8

About N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 25070864) has the molecular formula C26H31N7OS2 and a molecular weight of 521.72 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID25070864
Molecular FormulaC26H31N7OS2
Molecular Weight521.72 g/mol
Exact Mass521.20
IUPAC NameN-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cnc(Nc2cc(N3CC[C@@H](N4CCCC4)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1
InChIInChI=1S/C26H31N7OS2/c1-17-15-27-25(35-17)29-22-14-23(33-13-10-20(16-33)32-11-2-3-12-32)31-26(30-22)36-21-8-6-19(7-9-21)28-24(34)18-4-5-18/h6-9,14-15,18,20H,2-5,10-13,16H2,1H3,(H,28,34)(H,27,29,30,31)/t20-/m1/s1
InChIKeyUIWZZIHOXQFCCW-HXUWFJFHSA-N
XLogP5.16
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 25070864) is N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cnc(Nc2cc(N3CC[C@@H](N4CCCC4)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.
What is the InChIKey of N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is UIWZZIHOXQFCCW-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31N7OS2/c1-17-15-27-25(35-17)29-22-14-23(33-13-10-20(16-33)32-11-2-3-12-32)31-26(30-22)36-21-8-6-19(7-9-21)28-24(34)18-4-5-18/h6-9,14-15,18,20H,2-5,10-13,16H2,1H3,(H,28,34)(H,27,29,30,31)/t20-/m1/s1.
What are the key properties of N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 521.72 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 25070864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).