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

C27H33N7OS2 — CID 25070865

IUPACN-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cnc(Nc2cc(N3CCC(N4CCCC4)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1
InChIInChI=1S/C27H33N7OS2/c1-18-17-28-26(36-18)30-23-16-24(34-14-10-21(11-15-34)33-12-2-3-13-33)32-27(31-23)37-22-8-6-20(7-9-22)29-25(35)19-4-5-19/h6-9,16-17,19,21H,2-5,10-15H2,1H3,(H,29,35)(H,28,30,31,32)
InChIKeyQHTAHKZHTLYYEY-UHFFFAOYSA-N
MW535.74 g/mol
LogP5.55
Rot. Bonds8

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

N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 25070865) has the molecular formula C27H33N7OS2 and a molecular weight of 535.74 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID25070865
Molecular FormulaC27H33N7OS2
Molecular Weight535.74 g/mol
Exact Mass535.22
IUPAC NameN-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cnc(Nc2cc(N3CCC(N4CCCC4)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1
InChIInChI=1S/C27H33N7OS2/c1-18-17-28-26(36-18)30-23-16-24(34-14-10-21(11-15-34)33-12-2-3-13-33)32-27(31-23)37-22-8-6-20(7-9-22)29-25(35)19-4-5-19/h6-9,16-17,19,21H,2-5,10-15H2,1H3,(H,29,35)(H,28,30,31,32)
InChIKeyQHTAHKZHTLYYEY-UHFFFAOYSA-N
XLogP5.55
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.74
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-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-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 25070865) is N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-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-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cnc(Nc2cc(N3CCC(N4CCCC4)CC3)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-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is QHTAHKZHTLYYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7OS2/c1-18-17-28-26(36-18)30-23-16-24(34-14-10-21(11-15-34)33-12-2-3-13-33)32-27(31-23)37-22-8-6-20(7-9-22)29-25(35)19-4-5-19/h6-9,16-17,19,21H,2-5,10-15H2,1H3,(H,29,35)(H,28,30,31,32).
What are the key properties of N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 535.74 g/mol, XLogP of 5.55, 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-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 25070865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).