5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[2-(methylamino)ethylamino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

C30H43ClN8O3S — CID 126747256

About 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[2-(methylamino)ethylamino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[2-(methylamino)ethylamino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 126747256) has the molecular formula C30H43ClN8O3S and a molecular weight of 631.25 g/mol. Its IUPAC name is 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[2-(methylamino)ethylamino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[2-(methylamino)ethylamino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 126747256
• Molecular Formula: C30H43ClN8O3S
• Molecular Weight: 631.25 g/mol
• Exact Mass: 630.29
• IUPAC Name: 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[2-(methylamino)ethylamino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
• SMILES: CNCCNC1CCC(c2cc(OC3CC3)c(Nc3ncc(Cl)c(Nc4cn(C)nc4S(=O)(=O)C(C)C)n3)cc2C)CC1
• InChI: InChI=1S/C30H43ClN8O3S/c1-18(2)43(40,41)29-26(17-39(5)38-29)35-28-24(31)16-34-30(37-28)36-25-14-19(3)23(15-27(25)42-22-10-11-22)20-6-8-21(9-7-20)33-13-12-32-4/h14-18,20-22,32-33H,6-13H2,1-5H3,(H2,34,35,36,37)
• InChIKey: NUSBLIAVBWDXLJ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 135.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.25
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[2-(methylamino)ethylamino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[2-(methylamino)ethylamino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 126747256) is 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[2-(methylamino)ethylamino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[2-(methylamino)ethylamino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[2-(methylamino)ethylamino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is CNCCNC1CCC(c2cc(OC3CC3)c(Nc3ncc(Cl)c(Nc4cn(C)nc4S(=O)(=O)C(C)C)n3)cc2C)CC1.

What is the InChIKey of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[2-(methylamino)ethylamino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

The InChIKey is NUSBLIAVBWDXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43ClN8O3S/c1-18(2)43(40,41)29-26(17-39(5)38-29)35-28-24(31)16-34-30(37-28)36-25-14-19(3)23(15-27(25)42-22-10-11-22)20-6-8-21(9-7-20)33-13-12-32-4/h14-18,20-22,32-33H,6-13H2,1-5H3,(H2,34,35,36,37).

What are the key properties of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[2-(methylamino)ethylamino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[2-(methylamino)ethylamino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 631.25 g/mol, XLogP of 5.22, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[2-(methylamino)ethylamino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 126747256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).