N-[4-[5-methoxy-4-[2-methoxyethyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C23H29N7O3S — CID 122625471

About N-[4-[5-methoxy-4-[2-methoxyethyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[5-methoxy-4-[2-methoxyethyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 122625471) has the molecular formula C23H29N7O3S and a molecular weight of 483.60 g/mol. Its IUPAC name is N-[4-[5-methoxy-4-[2-methoxyethyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[5-methoxy-4-[2-methoxyethyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
• PubChem CID: 122625471
• Molecular Formula: C23H29N7O3S
• Molecular Weight: 483.60 g/mol
• Exact Mass: 483.21
• IUPAC Name: N-[4-[5-methoxy-4-[2-methoxyethyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
• SMILES: COCCN(C)c1nc(Sc2ccc(NC(=O)C3CC3)cc2)nc(Nc2cc(C)[nH]n2)c1OC
• InChI: InChI=1S/C23H29N7O3S/c1-14-13-18(29-28-14)25-20-19(33-4)21(30(2)11-12-32-3)27-23(26-20)34-17-9-7-16(8-10-17)24-22(31)15-5-6-15/h7-10,13,15H,5-6,11-12H2,1-4H3,(H,24,31)(H2,25,26,27,28,29)
• InChIKey: XYLCBAKOHNOTNL-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 117.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.60
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-methoxy-4-[2-methoxyethyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[5-methoxy-4-[2-methoxyethyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 122625471) is N-[4-[5-methoxy-4-[2-methoxyethyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[5-methoxy-4-[2-methoxyethyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[5-methoxy-4-[2-methoxyethyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is COCCN(C)c1nc(Sc2ccc(NC(=O)C3CC3)cc2)nc(Nc2cc(C)[nH]n2)c1OC.

What is the InChIKey of N-[4-[5-methoxy-4-[2-methoxyethyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

The InChIKey is XYLCBAKOHNOTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3S/c1-14-13-18(29-28-14)25-20-19(33-4)21(30(2)11-12-32-3)27-23(26-20)34-17-9-7-16(8-10-17)24-22(31)15-5-6-15/h7-10,13,15H,5-6,11-12H2,1-4H3,(H,24,31)(H2,25,26,27,28,29).

What are the key properties of N-[4-[5-methoxy-4-[2-methoxyethyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

N-[4-[5-methoxy-4-[2-methoxyethyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 483.60 g/mol, XLogP of 3.84, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-methoxy-4-[2-methoxyethyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 122625471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).