4-N-(3-bromophenyl)-6-N-butylpyrido[3,4-d]pyrimidine-4,6-diamine;4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide

C65H86BrN11O6 — CID 91205789

IUPAC4-N-(3-bromophenyl)-6-N-butylpyrido[3,4-d]pyrimidine-4,6-diamine;4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide
SMILESCCCCCC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)NC(C)C.CCCCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C48H68N6O6.C17H18BrN5/c1-8-9-13-26-43(55)38(29-35-20-14-10-15-21-35)50-44(56)39(27-32(2)3)51-46(58)41(30-36-22-16-11-17-23-36)53-45(57)40(28-33(4)5)52-47(59)42(54-48(60)49-34(6)7)31-37-24-18-12-19-25-37;1-2-3-7-19-16-9-14-15(10-20-16)21-11-22-17(14)23-13-6-4-5-12(18)8-13/h10-12,14-25,32-34,38-42H,8-9,13,26-31H2,1-7H3,(H,50,56)(H,51,58)(H,52,59)(H,53,57)(H2,49,54,60);4-6,8-11H,2-3,7H2,1H3,(H,19,20)(H,21,22,23)
InChIKeyPSIHHOGSRKJWAJ-UHFFFAOYSA-N
MW1197.38 g/mol
LogP10.71
Rot. Bonds31

About 4-N-(3-bromophenyl)-6-N-butylpyrido[3,4-d]pyrimidine-4,6-diamine;4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide

4-N-(3-bromophenyl)-6-N-butylpyrido[3,4-d]pyrimidine-4,6-diamine;4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide (PubChem CID 91205789) has the molecular formula C65H86BrN11O6 and a molecular weight of 1197.38 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-N-butylpyrido[3,4-d]pyrimidine-4,6-diamine;4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-N-butylpyrido[3,4-d]pyrimidine-4,6-diamine;4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide
PubChem CID91205789
Molecular FormulaC65H86BrN11O6
Molecular Weight1197.38 g/mol
Exact Mass1195.59
IUPAC Name4-N-(3-bromophenyl)-6-N-butylpyrido[3,4-d]pyrimidine-4,6-diamine;4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide
SMILESCCCCCC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)NC(C)C.CCCCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C48H68N6O6.C17H18BrN5/c1-8-9-13-26-43(55)38(29-35-20-14-10-15-21-35)50-44(56)39(27-32(2)3)51-46(58)41(30-36-22-16-11-17-23-36)53-45(57)40(28-33(4)5)52-47(59)42(54-48(60)49-34(6)7)31-37-24-18-12-19-25-37;1-2-3-7-19-16-9-14-15(10-20-16)21-11-22-17(14)23-13-6-4-5-12(18)8-13/h10-12,14-25,32-34,38-42H,8-9,13,26-31H2,1-7H3,(H,50,56)(H,51,58)(H,52,59)(H,53,57)(H2,49,54,60);4-6,8-11H,2-3,7H2,1H3,(H,19,20)(H,21,22,23)
InChIKeyPSIHHOGSRKJWAJ-UHFFFAOYSA-N
XLogP10.71
TPSA237.33 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001197.38
LogP ≤ 510.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-N-(3-bromophenyl)-6-N-butylpyrido[3,4-d]pyrimidine-4,6-diamine;4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide with MolForge

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Related Compounds

4-Anilinopyrido[3,4-d]pyrimidine 27
CID 5329088
N-{4-[(3-bromophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}-2-methylprop-2-enamide
CID 5329071
4-Anilinopyrido[3,4-d]pyrimidine 21
CID 5329082
4-Anilinopyrido[3,4-d]pyrimidine 26
CID 5329087
(2E)-N-{4-[(3-bromophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}-3-phenylprop-2-enamide
CID 5329077
4-Anilinopyrido[3,4-d]pyrimidine 30
CID 5329091
1-[4-(3-Bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-3-en-2-one
CID 44564026
4-[4-(3-Bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-1-en-3-one
CID 44564031
(E)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-3-en-2-one
CID 44564063
(Z)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-chlorobut-3-en-2-one
CID 44564065
(E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]-4-oxopent-2-enamide
CID 44564233
(E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)-4-oxopent-2-enamide
CID 44564234

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-N-butylpyrido[3,4-d]pyrimidine-4,6-diamine;4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide?
The IUPAC name of 4-N-(3-bromophenyl)-6-N-butylpyrido[3,4-d]pyrimidine-4,6-diamine;4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide (CID 91205789) is 4-N-(3-bromophenyl)-6-N-butylpyrido[3,4-d]pyrimidine-4,6-diamine;4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-N-butylpyrido[3,4-d]pyrimidine-4,6-diamine;4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide?
The canonical SMILES for 4-N-(3-bromophenyl)-6-N-butylpyrido[3,4-d]pyrimidine-4,6-diamine;4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide is CCCCCC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)NC(C)C.CCCCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-N-butylpyrido[3,4-d]pyrimidine-4,6-diamine;4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide?
The InChIKey is PSIHHOGSRKJWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68N6O6.C17H18BrN5/c1-8-9-13-26-43(55)38(29-35-20-14-10-15-21-35)50-44(56)39(27-32(2)3)51-46(58)41(30-36-22-16-11-17-23-36)53-45(57)40(28-33(4)5)52-47(59)42(54-48(60)49-34(6)7)31-37-24-18-12-19-25-37;1-2-3-7-19-16-9-14-15(10-20-16)21-11-22-17(14)23-13-6-4-5-12(18)8-13/h10-12,14-25,32-34,38-42H,8-9,13,26-31H2,1-7H3,(H,50,56)(H,51,58)(H,52,59)(H,53,57)(H2,49,54,60);4-6,8-11H,2-3,7H2,1H3,(H,19,20)(H,21,22,23).
What are the key properties of 4-N-(3-bromophenyl)-6-N-butylpyrido[3,4-d]pyrimidine-4,6-diamine;4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide?
4-N-(3-bromophenyl)-6-N-butylpyrido[3,4-d]pyrimidine-4,6-diamine;4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide has a molecular weight of 1197.38 g/mol, XLogP of 10.71, 31 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-N-butylpyrido[3,4-d]pyrimidine-4,6-diamine;4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide is sourced from PubChem (CID 91205789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).