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

C27H33N7O2S2 — CID 25073677

IUPACN-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cnc(Nc2cc(N3CCC(N4CCOCC4)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1
InChIInChI=1S/C27H33N7O2S2/c1-18-17-28-26(37-18)30-23-16-24(34-10-8-21(9-11-34)33-12-14-36-15-13-33)32-27(31-23)38-22-6-4-20(5-7-22)29-25(35)19-2-3-19/h4-7,16-17,19,21H,2-3,8-15H2,1H3,(H,29,35)(H,28,30,31,32)
InChIKeyUMODQFNCEWNWOT-UHFFFAOYSA-N
MW551.74 g/mol
LogP4.79
Rot. Bonds8

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

N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 25073677) has the molecular formula C27H33N7O2S2 and a molecular weight of 551.74 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID25073677
Molecular FormulaC27H33N7O2S2
Molecular Weight551.74 g/mol
Exact Mass551.21
IUPAC NameN-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cnc(Nc2cc(N3CCC(N4CCOCC4)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1
InChIInChI=1S/C27H33N7O2S2/c1-18-17-28-26(37-18)30-23-16-24(34-10-8-21(9-11-34)33-12-14-36-15-13-33)32-27(31-23)38-22-6-4-20(5-7-22)29-25(35)19-2-3-19/h4-7,16-17,19,21H,2-3,8-15H2,1H3,(H,29,35)(H,28,30,31,32)
InChIKeyUMODQFNCEWNWOT-UHFFFAOYSA-N
XLogP4.79
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.74
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-morpholin-4-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-morpholin-4-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-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 25073677) is N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-morpholin-4-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-morpholin-4-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-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cnc(Nc2cc(N3CCC(N4CCOCC4)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-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is UMODQFNCEWNWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2S2/c1-18-17-28-26(37-18)30-23-16-24(34-10-8-21(9-11-34)33-12-14-36-15-13-33)32-27(31-23)38-22-6-4-20(5-7-22)29-25(35)19-2-3-19/h4-7,16-17,19,21H,2-3,8-15H2,1H3,(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-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 551.74 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 25073677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).