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

C25H29ClN8O2 — CID 59239390

IUPAC1-[4-[7-(6-chloropyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2cc(Cl)ncn2)C3)cc1
InChIInChI=1S/C25H29ClN8O2/c1-3-27-25(35)30-18-6-4-17(5-7-18)23-31-20-13-33(22-12-21(26)28-15-29-22)9-8-19(20)24(32-23)34-10-11-36-14-16(34)2/h4-7,12,15-16H,3,8-11,13-14H2,1-2H3,(H2,27,30,35)/t16-/m0/s1
InChIKeyWKSYPIHWVWUQSL-INIZCTEOSA-N
MW509.01 g/mol
LogP3.52
Rot. Bonds5

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

1-[4-[7-(6-chloropyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea (PubChem CID 59239390) has the molecular formula C25H29ClN8O2 and a molecular weight of 509.01 g/mol. Its IUPAC name is 1-[4-[7-(6-chloropyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[7-(6-chloropyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
PubChem CID59239390
Molecular FormulaC25H29ClN8O2
Molecular Weight509.01 g/mol
Exact Mass508.21
IUPAC Name1-[4-[7-(6-chloropyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2cc(Cl)ncn2)C3)cc1
InChIInChI=1S/C25H29ClN8O2/c1-3-27-25(35)30-18-6-4-17(5-7-18)23-31-20-13-33(22-12-21(26)28-15-29-22)9-8-19(20)24(32-23)34-10-11-36-14-16(34)2/h4-7,12,15-16H,3,8-11,13-14H2,1-2H3,(H2,27,30,35)/t16-/m0/s1
InChIKeyWKSYPIHWVWUQSL-INIZCTEOSA-N
XLogP3.52
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(6-chloropyrimidin-4-yl)-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-(6-chloropyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea (CID 59239390) is 1-[4-[7-(6-chloropyrimidin-4-yl)-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-(6-chloropyrimidin-4-yl)-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-(6-chloropyrimidin-4-yl)-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(c2cc(Cl)ncn2)C3)cc1.
What is the InChIKey of 1-[4-[7-(6-chloropyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
The InChIKey is WKSYPIHWVWUQSL-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29ClN8O2/c1-3-27-25(35)30-18-6-4-17(5-7-18)23-31-20-13-33(22-12-21(26)28-15-29-22)9-8-19(20)24(32-23)34-10-11-36-14-16(34)2/h4-7,12,15-16H,3,8-11,13-14H2,1-2H3,(H2,27,30,35)/t16-/m0/s1.
What are the key properties of 1-[4-[7-(6-chloropyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
1-[4-[7-(6-chloropyrimidin-4-yl)-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 509.01 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(6-chloropyrimidin-4-yl)-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 59239390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).