1-cyano-2-ethyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]guanidine;4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)aniline

C46H51N17O2 — CID 158324052

IUPAC1-cyano-2-ethyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]guanidine;4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)aniline
SMILESCC/N=C(\NC#N)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2ncccn2)C3)cc1.Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2ncccn2)C3)cc1
InChIInChI=1S/C25H28N10O.C21H23N7O/c1-2-27-24(30-17-26)31-19-6-4-18(5-7-19)22-32-21-16-35(25-28-9-3-10-29-25)11-8-20(21)23(33-22)34-12-14-36-15-13-34;22-16-4-2-15(3-5-16)19-25-18-14-28(21-23-7-1-8-24-21)9-6-17(18)20(26-19)27-10-12-29-13-11-27/h3-7,9-10H,2,8,11-16H2,1H3,(H2,27,30,31);1-5,7-8H,6,9-14,22H2
InChIKeyGPERMODVLDKGOY-UHFFFAOYSA-N
MW874.03 g/mol
LogP4.11
Rot. Bonds8

About 1-cyano-2-ethyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]guanidine;4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)aniline

1-cyano-2-ethyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]guanidine;4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)aniline (PubChem CID 158324052) has the molecular formula C46H51N17O2 and a molecular weight of 874.03 g/mol. Its IUPAC name is 1-cyano-2-ethyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]guanidine;4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)aniline.

Molecular Properties

Compound Name1-cyano-2-ethyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]guanidine;4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)aniline
PubChem CID158324052
Molecular FormulaC46H51N17O2
Molecular Weight874.03 g/mol
Exact Mass873.44
IUPAC Name1-cyano-2-ethyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]guanidine;4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)aniline
SMILESCC/N=C(\NC#N)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2ncccn2)C3)cc1.Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2ncccn2)C3)cc1
InChIInChI=1S/C25H28N10O.C21H23N7O/c1-2-27-24(30-17-26)31-19-6-4-18(5-7-19)22-32-21-16-35(25-28-9-3-10-29-25)11-8-20(21)23(33-22)34-12-14-36-15-13-34;22-16-4-2-15(3-5-16)19-25-18-14-28(21-23-7-1-8-24-21)9-6-17(18)20(26-19)27-10-12-29-13-11-27/h3-7,9-10H,2,8,11-16H2,1H3,(H2,27,30,31);1-5,7-8H,6,9-14,22H2
InChIKeyGPERMODVLDKGOY-UHFFFAOYSA-N
XLogP4.11
TPSA220.77 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.03
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-ethyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]guanidine;4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)aniline?
The IUPAC name of 1-cyano-2-ethyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]guanidine;4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)aniline (CID 158324052) is 1-cyano-2-ethyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]guanidine;4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)aniline.
What is the SMILES notation for 1-cyano-2-ethyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]guanidine;4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)aniline?
The canonical SMILES for 1-cyano-2-ethyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]guanidine;4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)aniline is CC/N=C(\NC#N)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2ncccn2)C3)cc1.Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2ncccn2)C3)cc1.
What is the InChIKey of 1-cyano-2-ethyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]guanidine;4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)aniline?
The InChIKey is GPERMODVLDKGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N10O.C21H23N7O/c1-2-27-24(30-17-26)31-19-6-4-18(5-7-19)22-32-21-16-35(25-28-9-3-10-29-25)11-8-20(21)23(33-22)34-12-14-36-15-13-34;22-16-4-2-15(3-5-16)19-25-18-14-28(21-23-7-1-8-24-21)9-6-17(18)20(26-19)27-10-12-29-13-11-27/h3-7,9-10H,2,8,11-16H2,1H3,(H2,27,30,31);1-5,7-8H,6,9-14,22H2.
What are the key properties of 1-cyano-2-ethyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]guanidine;4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)aniline?
1-cyano-2-ethyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]guanidine;4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)aniline has a molecular weight of 874.03 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-ethyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]guanidine;4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)aniline is sourced from PubChem (CID 158324052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).