N-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[3-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide

C48H62N16O3S2 — CID 142845450

About N-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[3-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide

N-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[3-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 142845450) has the molecular formula C48H62N16O3S2 and a molecular weight of 975.27 g/mol. Its IUPAC name is N-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[3-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[3-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide
• PubChem CID: 142845450
• Molecular Formula: C48H62N16O3S2
• Molecular Weight: 975.27 g/mol
• Exact Mass: 974.46
• IUPAC Name: N-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[3-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(NC3CCNCC3)n2)c(C)c1.CCc1cc(Nc2cc(NCCN3CCOCC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
• InChI: InChI=1S/C25H32N8O2S.C23H30N8OS/c1-2-18-15-23(32-31-18)28-22-16-21(26-9-10-33-11-13-35-14-12-33)29-25(30-22)36-20-7-5-19(6-8-20)27-24(34)17-3-4-17;1-4-22(32)26-17-5-6-18(14(2)11-17)33-23-28-19(25-16-7-9-24-10-8-16)13-20(29-23)27-21-12-15(3)30-31-21/h5-8,15-17H,2-4,9-14H2,1H3,(H,27,34)(H3,26,28,29,30,31,32);5-6,11-13,16,24H,4,7-10H2,1-3H3,(H,26,32)(H3,25,27,28,29,30,31)
• InChIKey: LOJNXHUPZSXDBO-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 239.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	975.27
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[3-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide?

The IUPAC name of N-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[3-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 142845450) is N-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[3-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide.

What is the SMILES notation for N-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[3-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide?

The canonical SMILES for N-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[3-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(NC3CCNCC3)n2)c(C)c1.CCc1cc(Nc2cc(NCCN3CCOCC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.

What is the InChIKey of N-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[3-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide?

The InChIKey is LOJNXHUPZSXDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2S.C23H30N8OS/c1-2-18-15-23(32-31-18)28-22-16-21(26-9-10-33-11-13-35-14-12-33)29-25(30-22)36-20-7-5-19(6-8-20)27-24(34)17-3-4-17;1-4-22(32)26-17-5-6-18(14(2)11-17)33-23-28-19(25-16-7-9-24-10-8-16)13-20(29-23)27-21-12-15(3)30-31-21/h5-8,15-17H,2-4,9-14H2,1H3,(H,27,34)(H3,26,28,29,30,31,32);5-6,11-13,16,24H,4,7-10H2,1-3H3,(H,26,32)(H3,25,27,28,29,30,31).

What are the key properties of N-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[3-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide?

N-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[3-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 975.27 g/mol, XLogP of 7.97, 19 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[3-methyl-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(piperidin-4-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 142845450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).