N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]thiophene-2-carboxamide

C30H27N7O2S — CID 10302751

About N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]thiophene-2-carboxamide

N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]thiophene-2-carboxamide (PubChem CID 10302751) has the molecular formula C30H27N7O2S and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]thiophene-2-carboxamide
• PubChem CID: 10302751
• Molecular Formula: C30H27N7O2S
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.19
• IUPAC Name: N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]thiophene-2-carboxamide
• SMILES: Cc1ccc(Oc2ccc(Nc3ncnc4cnc(N5CC6C(C5)C6NC(=O)c5cccs5)cc34)cc2C)cn1
• InChI: InChI=1S/C30H27N7O2S/c1-17-10-19(6-8-25(17)39-20-7-5-18(2)31-12-20)35-29-21-11-27(32-13-24(21)33-16-34-29)37-14-22-23(15-37)28(22)36-30(38)26-4-3-9-40-26/h3-13,16,22-23,28H,14-15H2,1-2H3,(H,36,38)(H,33,34,35)
• InChIKey: QLFRTBQRVHFDJS-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 105.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]thiophene-2-carboxamide?

The IUPAC name of N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]thiophene-2-carboxamide (CID 10302751) is N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]thiophene-2-carboxamide is Cc1ccc(Oc2ccc(Nc3ncnc4cnc(N5CC6C(C5)C6NC(=O)c5cccs5)cc34)cc2C)cn1.

What is the InChIKey of N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]thiophene-2-carboxamide?

The InChIKey is QLFRTBQRVHFDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O2S/c1-17-10-19(6-8-25(17)39-20-7-5-18(2)31-12-20)35-29-21-11-27(32-13-24(21)33-16-34-29)37-14-22-23(15-37)28(22)36-30(38)26-4-3-9-40-26/h3-13,16,22-23,28H,14-15H2,1-2H3,(H,36,38)(H,33,34,35).

What are the key properties of N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]thiophene-2-carboxamide?

N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]thiophene-2-carboxamide has a molecular weight of 549.66 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]thiophene-2-carboxamide is sourced from PubChem (CID 10302751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).