N-(3-methoxypropyl)-N-methyl-5-[[4-[6-[2-[[2-[methyl(oxan-4-ylmethyl)carbamoyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carboxamide

C48H48N12O4 — CID 123676750

About N-(3-methoxypropyl)-N-methyl-5-[[4-[6-[2-[[2-[methyl(oxan-4-ylmethyl)carbamoyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carboxamide

N-(3-methoxypropyl)-N-methyl-5-[[4-[6-[2-[[2-[methyl(oxan-4-ylmethyl)carbamoyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carboxamide (PubChem CID 123676750) has the molecular formula C48H48N12O4 and a molecular weight of 856.99 g/mol. Its IUPAC name is N-(3-methoxypropyl)-N-methyl-5-[[4-[6-[2-[[2-[methyl(oxan-4-ylmethyl)carbamoyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-methoxypropyl)-N-methyl-5-[[4-[6-[2-[[2-[methyl(oxan-4-ylmethyl)carbamoyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carboxamide
• PubChem CID: 123676750
• Molecular Formula: C48H48N12O4
• Molecular Weight: 856.99 g/mol
• Exact Mass: 856.39
• IUPAC Name: N-(3-methoxypropyl)-N-methyl-5-[[4-[6-[2-[[2-[methyl(oxan-4-ylmethyl)carbamoyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carboxamide
• SMILES: COCCCN(C)C(=O)c1cc2cc(Nc3nccc(-c4cccc(-c5cc(-c6ccccn6)nc(Nc6ccc7[nH]c(C(=O)N(C)CC8CCOCC8)cc7c6)n5)n4)n3)ccc2[nH]1
• InChI: InChI=1S/C48H48N12O4/c1-59(20-7-21-63-3)45(61)43-26-31-24-33(11-13-35(31)53-43)51-47-50-19-15-40(56-47)38-9-6-10-39(55-38)42-28-41(37-8-4-5-18-49-37)57-48(58-42)52-34-12-14-36-32(25-34)27-44(54-36)46(62)60(2)29-30-16-22-64-23-17-30/h4-6,8-15,18-19,24-28,30,53-54H,7,16-17,20-23,29H2,1-3H3,(H,50,51,56)(H,52,57,58)
• InChIKey: MUFVHIFTDPQKIQ-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 192.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.99
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-N-methyl-5-[[4-[6-[2-[[2-[methyl(oxan-4-ylmethyl)carbamoyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carboxamide?

The IUPAC name of N-(3-methoxypropyl)-N-methyl-5-[[4-[6-[2-[[2-[methyl(oxan-4-ylmethyl)carbamoyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carboxamide (CID 123676750) is N-(3-methoxypropyl)-N-methyl-5-[[4-[6-[2-[[2-[methyl(oxan-4-ylmethyl)carbamoyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carboxamide.

What is the SMILES notation for N-(3-methoxypropyl)-N-methyl-5-[[4-[6-[2-[[2-[methyl(oxan-4-ylmethyl)carbamoyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carboxamide?

The canonical SMILES for N-(3-methoxypropyl)-N-methyl-5-[[4-[6-[2-[[2-[methyl(oxan-4-ylmethyl)carbamoyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carboxamide is COCCCN(C)C(=O)c1cc2cc(Nc3nccc(-c4cccc(-c5cc(-c6ccccn6)nc(Nc6ccc7[nH]c(C(=O)N(C)CC8CCOCC8)cc7c6)n5)n4)n3)ccc2[nH]1.

What is the InChIKey of N-(3-methoxypropyl)-N-methyl-5-[[4-[6-[2-[[2-[methyl(oxan-4-ylmethyl)carbamoyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carboxamide?

The InChIKey is MUFVHIFTDPQKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N12O4/c1-59(20-7-21-63-3)45(61)43-26-31-24-33(11-13-35(31)53-43)51-47-50-19-15-40(56-47)38-9-6-10-39(55-38)42-28-41(37-8-4-5-18-49-37)57-48(58-42)52-34-12-14-36-32(25-34)27-44(54-36)46(62)60(2)29-30-16-22-64-23-17-30/h4-6,8-15,18-19,24-28,30,53-54H,7,16-17,20-23,29H2,1-3H3,(H,50,51,56)(H,52,57,58).

What are the key properties of N-(3-methoxypropyl)-N-methyl-5-[[4-[6-[2-[[2-[methyl(oxan-4-ylmethyl)carbamoyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carboxamide?

N-(3-methoxypropyl)-N-methyl-5-[[4-[6-[2-[[2-[methyl(oxan-4-ylmethyl)carbamoyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carboxamide has a molecular weight of 856.99 g/mol, XLogP of 8.11, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxypropyl)-N-methyl-5-[[4-[6-[2-[[2-[methyl(oxan-4-ylmethyl)carbamoyl]-1H-indol-5-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indole-2-carboxamide is sourced from PubChem (CID 123676750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).