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

C33H41N7O3 — CID 175579712

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

tert-butyl 3-cyano-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 175579712) has the molecular formula C33H41N7O3 and a molecular weight of 583.74 g/mol. Its IUPAC name is tert-butyl 3-cyano-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-cyano-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 175579712
• Molecular Formula: C33H41N7O3
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.33
• IUPAC Name: tert-butyl 3-cyano-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CN1CCCC1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3C#N)n1)CCN(c1cccc3ccccc13)C2
• InChI: InChI=1S/C33H41N7O3/c1-33(2,3)43-32(41)39-17-18-40(25(19-34)20-39)30-27-14-16-38(29-13-7-10-23-9-5-6-12-26(23)29)21-28(27)35-31(36-30)42-22-24-11-8-15-37(24)4/h5-7,9-10,12-13,24-25H,8,11,14-18,20-22H2,1-4H3
• InChIKey: HTYWQELOLPVAIV-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-cyano-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 175579712) is tert-butyl 3-cyano-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-cyano-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CN1CCCC1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3C#N)n1)CCN(c1cccc3ccccc13)C2.

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

The InChIKey is HTYWQELOLPVAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O3/c1-33(2,3)43-32(41)39-17-18-40(25(19-34)20-39)30-27-14-16-38(29-13-7-10-23-9-5-6-12-26(23)29)21-28(27)35-31(36-30)42-22-24-11-8-15-37(24)4/h5-7,9-10,12-13,24-25H,8,11,14-18,20-22H2,1-4H3.

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

tert-butyl 3-cyano-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 583.74 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-cyano-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175579712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).