tert-butyl 4-[7-(2,3-diamino-5,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C30H46N8O3 — CID 138610988

About tert-butyl 4-[7-(2,3-diamino-5,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-(2,3-diamino-5,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 138610988) has the molecular formula C30H46N8O3 and a molecular weight of 566.75 g/mol. Its IUPAC name is tert-butyl 4-[7-(2,3-diamino-5,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-(2,3-diamino-5,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 138610988
• Molecular Formula: C30H46N8O3
• Molecular Weight: 566.75 g/mol
• Exact Mass: 566.37
• IUPAC Name: tert-butyl 4-[7-(2,3-diamino-5,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1cc(N)c(N)c(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN(C(=O)OC(C)(C)C)CC3)C2)c1C
• InChI: InChI=1S/C30H46N8O3/c1-19-16-23(31)25(32)26(20(19)2)38-11-9-22-24(17-38)33-28(40-18-21-8-7-10-35(21)6)34-27(22)36-12-14-37(15-13-36)29(39)41-30(3,4)5/h16,21H,7-15,17-18,31-32H2,1-6H3/t21-/m0/s1
• InChIKey: BEPRIWWVYNLTFC-NRFANRHFSA-N
• XLogP: 3.35
• TPSA: 126.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.75
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(2,3-diamino-5,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-(2,3-diamino-5,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 138610988) is tert-butyl 4-[7-(2,3-diamino-5,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-(2,3-diamino-5,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-(2,3-diamino-5,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1cc(N)c(N)c(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN(C(=O)OC(C)(C)C)CC3)C2)c1C.

What is the InChIKey of tert-butyl 4-[7-(2,3-diamino-5,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is BEPRIWWVYNLTFC-NRFANRHFSA-N. The full InChI is InChI=1S/C30H46N8O3/c1-19-16-23(31)25(32)26(20(19)2)38-11-9-22-24(17-38)33-28(40-18-21-8-7-10-35(21)6)34-27(22)36-12-14-37(15-13-36)29(39)41-30(3,4)5/h16,21H,7-15,17-18,31-32H2,1-6H3/t21-/m0/s1.

What are the key properties of tert-butyl 4-[7-(2,3-diamino-5,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[7-(2,3-diamino-5,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 566.75 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-(2,3-diamino-5,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 138610988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).