tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C27H33N7O4 — CID 59239397

About tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59239397) has the molecular formula C27H33N7O4 and a molecular weight of 519.61 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 59239397
• Molecular Formula: C27H33N7O4
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.26
• IUPAC Name: tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: C[C@H]1COCCN1c1nc(-c2ccc(Nc3nccc(=O)[nH]3)cc2)nc2c1CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C27H33N7O4/c1-17-16-37-14-13-34(17)24-20-10-12-33(26(36)38-27(2,3)4)15-21(20)30-23(32-24)18-5-7-19(8-6-18)29-25-28-11-9-22(35)31-25/h5-9,11,17H,10,12-16H2,1-4H3,(H2,28,29,31,35)/t17-/m0/s1
• InChIKey: DZNKSWWKQOFYSL-KRWDZBQOSA-N
• XLogP: 3.49
• TPSA: 125.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59239397) is tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is C[C@H]1COCCN1c1nc(-c2ccc(Nc3nccc(=O)[nH]3)cc2)nc2c1CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is DZNKSWWKQOFYSL-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H33N7O4/c1-17-16-37-14-13-34(17)24-20-10-12-33(26(36)38-27(2,3)4)15-21(20)30-23(32-24)18-5-7-19(8-6-18)29-25-28-11-9-22(35)31-25/h5-9,11,17H,10,12-16H2,1-4H3,(H2,28,29,31,35)/t17-/m0/s1.

What are the key properties of tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 519.61 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59239397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).