tert-butyl (3S)-3-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazine-1-carboxylate

C31H35N9O3 — CID 169133485

About tert-butyl (3S)-3-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazine-1-carboxylate

tert-butyl (3S)-3-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 169133485) has the molecular formula C31H35N9O3 and a molecular weight of 581.68 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
• PubChem CID: 169133485
• Molecular Formula: C31H35N9O3
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.29
• IUPAC Name: tert-butyl (3S)-3-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
• SMILES: Cc1cc(Nc2ncnc3cnc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C31H35N9O3/c1-19-13-21(7-10-26(19)42-22-8-9-25-23(14-22)35-18-38(25)6)36-28-27-24(33-17-34-28)15-32-29(37-27)40-12-11-39(16-20(40)2)30(41)43-31(3,4)5/h7-10,13-15,17-18,20H,11-12,16H2,1-6H3,(H,33,34,36)/t20-/m0/s1
• InChIKey: RJDNGYDTVPKINA-FQEVSTJZSA-N
• XLogP: 5.60
• TPSA: 123.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazine-1-carboxylate (CID 169133485) is tert-butyl (3S)-3-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazine-1-carboxylate is Cc1cc(Nc2ncnc3cnc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)nc23)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of tert-butyl (3S)-3-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?

The InChIKey is RJDNGYDTVPKINA-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H35N9O3/c1-19-13-21(7-10-26(19)42-22-8-9-25-23(14-22)35-18-38(25)6)36-28-27-24(33-17-34-28)15-32-29(37-27)40-12-11-39(16-20(40)2)30(41)43-31(3,4)5/h7-10,13-15,17-18,20H,11-12,16H2,1-6H3,(H,33,34,36)/t20-/m0/s1.

What are the key properties of tert-butyl (3S)-3-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?

tert-butyl (3S)-3-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 581.68 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 169133485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).