1-ethyl-1-[ethyl-[[4-[7-(6-methylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino]-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]urea

C45H54N14O4 — CID 67181784

IUPAC1-ethyl-1-[ethyl-[[4-[7-(6-methylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino]-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
SMILESCCN(C(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCNC3)cc1)N(CC)C(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2cc(C)ncn2)C3)cc1
InChIInChI=1S/C45H54N14O4/c1-4-58(44(60)49-33-10-6-31(7-11-33)40-51-37-27-46-16-14-35(37)42(53-40)55-18-22-62-23-19-55)59(5-2)45(61)50-34-12-8-32(9-13-34)41-52-38-28-57(39-26-30(3)47-29-48-39)17-15-36(38)43(54-41)56-20-24-63-25-21-56/h6-13,26,29,46H,4-5,14-25,27-28H2,1-3H3,(H,49,60)(H,50,61)
InChIKeyWWGCVXIDBATMBT-UHFFFAOYSA-N
MW855.02 g/mol
LogP4.90
Rot. Bonds9

About 1-ethyl-1-[ethyl-[[4-[7-(6-methylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino]-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]urea

1-ethyl-1-[ethyl-[[4-[7-(6-methylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino]-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]urea (PubChem CID 67181784) has the molecular formula C45H54N14O4 and a molecular weight of 855.02 g/mol. Its IUPAC name is 1-ethyl-1-[ethyl-[[4-[7-(6-methylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino]-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-ethyl-1-[ethyl-[[4-[7-(6-methylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino]-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
PubChem CID67181784
Molecular FormulaC45H54N14O4
Molecular Weight855.02 g/mol
Exact Mass854.45
IUPAC Name1-ethyl-1-[ethyl-[[4-[7-(6-methylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino]-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
SMILESCCN(C(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCNC3)cc1)N(CC)C(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2cc(C)ncn2)C3)cc1
InChIInChI=1S/C45H54N14O4/c1-4-58(44(60)49-33-10-6-31(7-11-33)40-51-37-27-46-16-14-35(37)42(53-40)55-18-22-62-23-19-55)59(5-2)45(61)50-34-12-8-32(9-13-34)41-52-38-28-57(39-26-30(3)47-29-48-39)17-15-36(38)43(54-41)56-20-24-63-25-21-56/h6-13,26,29,46H,4-5,14-25,27-28H2,1-3H3,(H,49,60)(H,50,61)
InChIKeyWWGCVXIDBATMBT-UHFFFAOYSA-N
XLogP4.90
TPSA182.23 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.02
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-ethyl-1-[ethyl-[[4-[7-(6-methylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino]-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[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-1-[ethyl-[[4-[7-(6-methylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino]-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]urea?
The IUPAC name of 1-ethyl-1-[ethyl-[[4-[7-(6-methylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino]-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]urea (CID 67181784) is 1-ethyl-1-[ethyl-[[4-[7-(6-methylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino]-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-ethyl-1-[ethyl-[[4-[7-(6-methylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino]-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]urea?
The canonical SMILES for 1-ethyl-1-[ethyl-[[4-[7-(6-methylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino]-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]urea is CCN(C(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCNC3)cc1)N(CC)C(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2cc(C)ncn2)C3)cc1.
What is the InChIKey of 1-ethyl-1-[ethyl-[[4-[7-(6-methylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino]-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]urea?
The InChIKey is WWGCVXIDBATMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N14O4/c1-4-58(44(60)49-33-10-6-31(7-11-33)40-51-37-27-46-16-14-35(37)42(53-40)55-18-22-62-23-19-55)59(5-2)45(61)50-34-12-8-32(9-13-34)41-52-38-28-57(39-26-30(3)47-29-48-39)17-15-36(38)43(54-41)56-20-24-63-25-21-56/h6-13,26,29,46H,4-5,14-25,27-28H2,1-3H3,(H,49,60)(H,50,61).
What are the key properties of 1-ethyl-1-[ethyl-[[4-[7-(6-methylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino]-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]urea?
1-ethyl-1-[ethyl-[[4-[7-(6-methylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino]-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]urea has a molecular weight of 855.02 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[ethyl-[[4-[7-(6-methylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino]-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 67181784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).