3-[4-[4-[4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide

C39H50N12O4 — CID 176655243

About 3-[4-[4-[4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide

3-[4-[4-[4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide (PubChem CID 176655243) has the molecular formula C39H50N12O4 and a molecular weight of 750.91 g/mol. Its IUPAC name is 3-[4-[4-[4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
• PubChem CID: 176655243
• Molecular Formula: C39H50N12O4
• Molecular Weight: 750.91 g/mol
• Exact Mass: 750.41
• IUPAC Name: 3-[4-[4-[4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
• SMILES: CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(c5ncc(C(=O)Nc6ccccc6N)cn5)CC4)CC3)c(OC)c2)nc1NC1CCOCC1
• InChI: InChI=1S/C39H50N12O4/c1-3-30-36(44-26-12-20-55-21-13-26)48-37(34(46-30)35(41)52)45-27-8-9-32(33(22-27)54-2)50-14-10-28(11-15-50)49-16-18-51(19-17-49)39-42-23-25(24-43-39)38(53)47-31-7-5-4-6-29(31)40/h4-9,22-24,26,28H,3,10-21,40H2,1-2H3,(H2,41,52)(H,47,53)(H2,44,45,48)
• InChIKey: WEXXEASERGDGLH-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 202.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.91
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide?

The IUPAC name of 3-[4-[4-[4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide (CID 176655243) is 3-[4-[4-[4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-[4-[4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide?

The canonical SMILES for 3-[4-[4-[4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide is CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(c5ncc(C(=O)Nc6ccccc6N)cn5)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.

What is the InChIKey of 3-[4-[4-[4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide?

The InChIKey is WEXXEASERGDGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N12O4/c1-3-30-36(44-26-12-20-55-21-13-26)48-37(34(46-30)35(41)52)45-27-8-9-32(33(22-27)54-2)50-14-10-28(11-15-50)49-16-18-51(19-17-49)39-42-23-25(24-43-39)38(53)47-31-7-5-4-6-29(31)40/h4-9,22-24,26,28H,3,10-21,40H2,1-2H3,(H2,41,52)(H,47,53)(H2,44,45,48).

What are the key properties of 3-[4-[4-[4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide?

3-[4-[4-[4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide has a molecular weight of 750.91 g/mol, XLogP of 3.90, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 176655243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).