1-[4-[7-[(2R)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea

C25H35N7O3 — CID 67176880

About 1-[4-[7-[(2R)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea

1-[4-[7-[(2R)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea (PubChem CID 67176880) has the molecular formula C25H35N7O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-[4-[7-[(2R)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[4-[7-[(2R)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
• PubChem CID: 67176880
• Molecular Formula: C25H35N7O3
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.28
• IUPAC Name: 1-[4-[7-[(2R)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C(=O)[C@H](N)CC)C3)cc1
• InChI: InChI=1S/C25H35N7O3/c1-4-20(26)24(33)31-11-10-19-21(14-31)29-22(30-23(19)32-12-13-35-15-16(32)3)17-6-8-18(9-7-17)28-25(34)27-5-2/h6-9,16,20H,4-5,10-15,26H2,1-3H3,(H2,27,28,34)/t16-,20+/m0/s1
• InChIKey: KGSRWHXYSLRQGX-OXJNMPFZSA-N
• XLogP: 2.13
• TPSA: 125.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[(2R)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?

The IUPAC name of 1-[4-[7-[(2R)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea (CID 67176880) is 1-[4-[7-[(2R)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea.

What is the SMILES notation for 1-[4-[7-[(2R)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?

The canonical SMILES for 1-[4-[7-[(2R)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C(=O)[C@H](N)CC)C3)cc1.

What is the InChIKey of 1-[4-[7-[(2R)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?

The InChIKey is KGSRWHXYSLRQGX-OXJNMPFZSA-N. The full InChI is InChI=1S/C25H35N7O3/c1-4-20(26)24(33)31-11-10-19-21(14-31)29-22(30-23(19)32-12-13-35-15-16(32)3)17-6-8-18(9-7-17)28-25(34)27-5-2/h6-9,16,20H,4-5,10-15,26H2,1-3H3,(H2,27,28,34)/t16-,20+/m0/s1.

What are the key properties of 1-[4-[7-[(2R)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?

1-[4-[7-[(2R)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea has a molecular weight of 481.60 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[(2R)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 67176880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).