N-[5-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]pent-4-ynyl]morpholine-4-carboxamide

C28H35N9O4S — CID 167427375

About N-[5-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]pent-4-ynyl]morpholine-4-carboxamide

N-[5-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]pent-4-ynyl]morpholine-4-carboxamide (PubChem CID 167427375) has the molecular formula C28H35N9O4S and a molecular weight of 593.71 g/mol. Its IUPAC name is N-[5-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]pent-4-ynyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]pent-4-ynyl]morpholine-4-carboxamide
• PubChem CID: 167427375
• Molecular Formula: C28H35N9O4S
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.25
• IUPAC Name: N-[5-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]pent-4-ynyl]morpholine-4-carboxamide
• SMILES: CC(C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C#CCCCNC(=O)N1CCOCC1
• InChI: InChI=1S/C28H35N9O4S/c1-20(2)33-24-16-26(31-17-21(24)6-4-3-5-10-30-28(38)36-12-14-41-15-13-36)34-25-9-11-29-27(35-25)22-18-32-37(19-22)42(39,40)23-7-8-23/h9,11,16-20,23H,3,5,7-8,10,12-15H2,1-2H3,(H,30,38)(H2,29,31,33,34,35)
• InChIKey: BLVJVMKUZNLGOY-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 156.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]pent-4-ynyl]morpholine-4-carboxamide?

The IUPAC name of N-[5-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]pent-4-ynyl]morpholine-4-carboxamide (CID 167427375) is N-[5-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]pent-4-ynyl]morpholine-4-carboxamide.

What is the SMILES notation for N-[5-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]pent-4-ynyl]morpholine-4-carboxamide?

The canonical SMILES for N-[5-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]pent-4-ynyl]morpholine-4-carboxamide is CC(C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C#CCCCNC(=O)N1CCOCC1.

What is the InChIKey of N-[5-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]pent-4-ynyl]morpholine-4-carboxamide?

The InChIKey is BLVJVMKUZNLGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O4S/c1-20(2)33-24-16-26(31-17-21(24)6-4-3-5-10-30-28(38)36-12-14-41-15-13-36)34-25-9-11-29-27(35-25)22-18-32-37(19-22)42(39,40)23-7-8-23/h9,11,16-20,23H,3,5,7-8,10,12-15H2,1-2H3,(H,30,38)(H2,29,31,33,34,35).

What are the key properties of N-[5-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]pent-4-ynyl]morpholine-4-carboxamide?

N-[5-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]pent-4-ynyl]morpholine-4-carboxamide has a molecular weight of 593.71 g/mol, XLogP of 2.81, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]pent-4-ynyl]morpholine-4-carboxamide is sourced from PubChem (CID 167427375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).