1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrazin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

C25H30N8O2 — CID 59239164

IUPAC1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrazin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2cnccn2)C3)cc1
InChIInChI=1S/C25H30N8O2/c1-3-27-25(34)29-19-6-4-18(5-7-19)23-30-21-15-32(22-14-26-9-10-28-22)11-8-20(21)24(31-23)33-12-13-35-16-17(33)2/h4-7,9-10,14,17H,3,8,11-13,15-16H2,1-2H3,(H2,27,29,34)/t17-/m0/s1
InChIKeyUHBBECJRCILYHF-KRWDZBQOSA-N
MW474.57 g/mol
LogP2.86
Rot. Bonds5

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

1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrazin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 59239164) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrazin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrazin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
PubChem CID59239164
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrazin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2cnccn2)C3)cc1
InChIInChI=1S/C25H30N8O2/c1-3-27-25(34)29-19-6-4-18(5-7-19)23-30-21-15-32(22-14-26-9-10-28-22)11-8-20(21)24(31-23)33-12-13-35-16-17(33)2/h4-7,9-10,14,17H,3,8,11-13,15-16H2,1-2H3,(H2,27,29,34)/t17-/m0/s1
InChIKeyUHBBECJRCILYHF-KRWDZBQOSA-N
XLogP2.86
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrazin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrazin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrazin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 59239164) is 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrazin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrazin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrazin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2cnccn2)C3)cc1.
What is the InChIKey of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrazin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is UHBBECJRCILYHF-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-3-27-25(34)29-19-6-4-18(5-7-19)23-30-21-15-32(22-14-26-9-10-28-22)11-8-20(21)24(31-23)33-12-13-35-16-17(33)2/h4-7,9-10,14,17H,3,8,11-13,15-16H2,1-2H3,(H2,27,29,34)/t17-/m0/s1.
What are the key properties of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrazin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrazin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 474.57 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrazin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 59239164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).