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

C28H36N8O3S — CID 155383128

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

N-[4-[4-[4-[2-(dimethylamino)acetyl]piperidin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 155383128) has the molecular formula C28H36N8O3S and a molecular weight of 564.72 g/mol. Its IUPAC name is N-[4-[4-[4-[2-(dimethylamino)acetyl]piperidin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-[2-(dimethylamino)acetyl]piperidin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
• PubChem CID: 155383128
• Molecular Formula: C28H36N8O3S
• Molecular Weight: 564.72 g/mol
• Exact Mass: 564.26
• IUPAC Name: N-[4-[4-[4-[2-(dimethylamino)acetyl]piperidin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)nc1N1CCC(C(=O)CN(C)C)CC1
• InChI: InChI=1S/C28H36N8O3S/c1-17-15-23(34-33-17)30-25-24(39-4)26(36-13-11-18(12-14-36)22(37)16-35(2)3)32-28(31-25)40-21-9-7-20(8-10-21)29-27(38)19-5-6-19/h7-10,15,18-19H,5-6,11-14,16H2,1-4H3,(H,29,38)(H2,30,31,32,33,34)
• InChIKey: QMCDHKPFAHXIFG-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 128.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[4-[2-(dimethylamino)acetyl]piperidin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 155383128) is N-[4-[4-[4-[2-(dimethylamino)acetyl]piperidin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[4-[4-[4-[2-(dimethylamino)acetyl]piperidin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)nc1N1CCC(C(=O)CN(C)C)CC1.

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

The InChIKey is QMCDHKPFAHXIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O3S/c1-17-15-23(34-33-17)30-25-24(39-4)26(36-13-11-18(12-14-36)22(37)16-35(2)3)32-28(31-25)40-21-9-7-20(8-10-21)29-27(38)19-5-6-19/h7-10,15,18-19H,5-6,11-14,16H2,1-4H3,(H,29,38)(H2,30,31,32,33,34).

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

N-[4-[4-[4-[2-(dimethylamino)acetyl]piperidin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 564.72 g/mol, XLogP of 4.11, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-[2-(dimethylamino)acetyl]piperidin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 155383128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).