N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-4-methylsulfonylbenzamide

C33H41N9O5S — CID 59173732

About N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-4-methylsulfonylbenzamide

N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-4-methylsulfonylbenzamide (PubChem CID 59173732) has the molecular formula C33H41N9O5S and a molecular weight of 675.82 g/mol. Its IUPAC name is N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-4-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-4-methylsulfonylbenzamide
• PubChem CID: 59173732
• Molecular Formula: C33H41N9O5S
• Molecular Weight: 675.82 g/mol
• Exact Mass: 675.30
• IUPAC Name: N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-4-methylsulfonylbenzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)cc1Nc1cc(CN2CCOCC2)nn1-c1cc(NCCN2CCOCC2)ncn1
• InChI: InChI=1S/C33H41N9O5S/c1-24-3-6-26(37-33(43)25-4-7-28(8-5-25)48(2,44)45)19-29(24)38-32-20-27(22-41-13-17-47-18-14-41)39-42(32)31-21-30(35-23-36-31)34-9-10-40-11-15-46-16-12-40/h3-8,19-21,23,38H,9-18,22H2,1-2H3,(H,37,43)(H,34,35,36)
• InChIKey: NYMKDIIGRIXNGI-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 155.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.82
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-4-methylsulfonylbenzamide?

The IUPAC name of N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-4-methylsulfonylbenzamide (CID 59173732) is N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-4-methylsulfonylbenzamide.

What is the SMILES notation for N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-4-methylsulfonylbenzamide?

The canonical SMILES for N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-4-methylsulfonylbenzamide is Cc1ccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)cc1Nc1cc(CN2CCOCC2)nn1-c1cc(NCCN2CCOCC2)ncn1.

What is the InChIKey of N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-4-methylsulfonylbenzamide?

The InChIKey is NYMKDIIGRIXNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O5S/c1-24-3-6-26(37-33(43)25-4-7-28(8-5-25)48(2,44)45)19-29(24)38-32-20-27(22-41-13-17-47-18-14-41)39-42(32)31-21-30(35-23-36-31)34-9-10-40-11-15-46-16-12-40/h3-8,19-21,23,38H,9-18,22H2,1-2H3,(H,37,43)(H,34,35,36).

What are the key properties of N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-4-methylsulfonylbenzamide?

N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-4-methylsulfonylbenzamide has a molecular weight of 675.82 g/mol, XLogP of 2.95, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 59173732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).