[[[4-butan-2-yl-6-[4-[[5-methoxy-6-(1-methylpiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-3-pyridinyl]-ethenylamino]-methylboranyl]formaldehyde

C33H42BN8O3+ — CID 171095176

IUPAC[[[4-butan-2-yl-6-[4-[[5-methoxy-6-(1-methylpiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-3-pyridinyl]-ethenylamino]-methylboranyl]formaldehyde
SMILESC=CN(B(C)C=O)c1cnc(Oc2ccc(Nc3ncnc4cnc([N+]5(C)CCNCC5)c(OC)c34)cc2C)cc1C(C)CC
InChIInChI=1S/C33H42BN8O3/c1-8-22(3)25-17-29(36-19-27(25)41(9-2)34(5)20-43)45-28-11-10-24(16-23(28)4)40-32-30-26(38-21-39-32)18-37-33(31(30)44-7)42(6)14-12-35-13-15-42/h9-11,16-22,35H,2,8,12-15H2,1,3-7H3,(H,38,39,40)/q+1
InChIKeyQHSHIEKWSDPNFO-UHFFFAOYSA-N
MW609.56 g/mol
LogP5.67
Rot. Bonds12

About [[[4-butan-2-yl-6-[4-[[5-methoxy-6-(1-methylpiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-3-pyridinyl]-ethenylamino]-methylboranyl]formaldehyde

[[[4-butan-2-yl-6-[4-[[5-methoxy-6-(1-methylpiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-3-pyridinyl]-ethenylamino]-methylboranyl]formaldehyde (PubChem CID 171095176) has the molecular formula C33H42BN8O3+ and a molecular weight of 609.56 g/mol. Its IUPAC name is [[[4-butan-2-yl-6-[4-[[5-methoxy-6-(1-methylpiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-3-pyridinyl]-ethenylamino]-methylboranyl]formaldehyde.

Molecular Properties

Compound Name[[[4-butan-2-yl-6-[4-[[5-methoxy-6-(1-methylpiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-3-pyridinyl]-ethenylamino]-methylboranyl]formaldehyde
PubChem CID171095176
Molecular FormulaC33H42BN8O3+
Molecular Weight609.56 g/mol
Exact Mass609.35
IUPAC Name[[[4-butan-2-yl-6-[4-[[5-methoxy-6-(1-methylpiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-3-pyridinyl]-ethenylamino]-methylboranyl]formaldehyde
SMILESC=CN(B(C)C=O)c1cnc(Oc2ccc(Nc3ncnc4cnc([N+]5(C)CCNCC5)c(OC)c34)cc2C)cc1C(C)CC
InChIInChI=1S/C33H42BN8O3/c1-8-22(3)25-17-29(36-19-27(25)41(9-2)34(5)20-43)45-28-11-10-24(16-23(28)4)40-32-30-26(38-21-39-32)18-37-33(31(30)44-7)42(6)14-12-35-13-15-42/h9-11,16-22,35H,2,8,12-15H2,1,3-7H3,(H,38,39,40)/q+1
InChIKeyQHSHIEKWSDPNFO-UHFFFAOYSA-N
XLogP5.67
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.56
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [[[4-butan-2-yl-6-[4-[[5-methoxy-6-(1-methylpiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-3-pyridinyl]-ethenylamino]-methylboranyl]formaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-N-methyl-5-piperidin-4-yloxypyrido[3,4-d]pyrimidine-4,6-diamine
CID 171095038
N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-5-methoxypyrido[3,4-d]pyrimidin-4-amine
CID 171094483
N-[4-[[4-butan-2-yl-5-[ethenyl(methyl)amino]-2-pyridinyl]oxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine
CID 171094650
N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-12-amine
CID 171095502
ethane;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-5-methoxy-6-piperazin-1-ylquinazolin-4-amine
CID 171094735
N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-3-methylphenyl]-5-methoxy-6-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)quinazolin-4-amine
CID 171094443
5-(3,3-difluoropiperidin-4-yl)oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 146510161
5-[3-(dimethylamino)cyclopentyl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 146448706
N'-[6-[4-[[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]pyrimidin-4-yl]methanimidamide
CID 174099456
N,N-dimethyl-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide
CID 73070143
2-methyl-4-[[5-[(2R)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-yl]amino]phenol
CID 69060886
[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl] propanoate
CID 90891540

Frequently Asked Questions

What is the IUPAC name of [[[4-butan-2-yl-6-[4-[[5-methoxy-6-(1-methylpiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-3-pyridinyl]-ethenylamino]-methylboranyl]formaldehyde?
The IUPAC name of [[[4-butan-2-yl-6-[4-[[5-methoxy-6-(1-methylpiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-3-pyridinyl]-ethenylamino]-methylboranyl]formaldehyde (CID 171095176) is [[[4-butan-2-yl-6-[4-[[5-methoxy-6-(1-methylpiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-3-pyridinyl]-ethenylamino]-methylboranyl]formaldehyde.
What is the SMILES notation for [[[4-butan-2-yl-6-[4-[[5-methoxy-6-(1-methylpiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-3-pyridinyl]-ethenylamino]-methylboranyl]formaldehyde?
The canonical SMILES for [[[4-butan-2-yl-6-[4-[[5-methoxy-6-(1-methylpiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-3-pyridinyl]-ethenylamino]-methylboranyl]formaldehyde is C=CN(B(C)C=O)c1cnc(Oc2ccc(Nc3ncnc4cnc([N+]5(C)CCNCC5)c(OC)c34)cc2C)cc1C(C)CC.
What is the InChIKey of [[[4-butan-2-yl-6-[4-[[5-methoxy-6-(1-methylpiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-3-pyridinyl]-ethenylamino]-methylboranyl]formaldehyde?
The InChIKey is QHSHIEKWSDPNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42BN8O3/c1-8-22(3)25-17-29(36-19-27(25)41(9-2)34(5)20-43)45-28-11-10-24(16-23(28)4)40-32-30-26(38-21-39-32)18-37-33(31(30)44-7)42(6)14-12-35-13-15-42/h9-11,16-22,35H,2,8,12-15H2,1,3-7H3,(H,38,39,40)/q+1.
What are the key properties of [[[4-butan-2-yl-6-[4-[[5-methoxy-6-(1-methylpiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-3-pyridinyl]-ethenylamino]-methylboranyl]formaldehyde?
[[[4-butan-2-yl-6-[4-[[5-methoxy-6-(1-methylpiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-3-pyridinyl]-ethenylamino]-methylboranyl]formaldehyde has a molecular weight of 609.56 g/mol, XLogP of 5.67, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[[4-butan-2-yl-6-[4-[[5-methoxy-6-(1-methylpiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-3-pyridinyl]-ethenylamino]-methylboranyl]formaldehyde is sourced from PubChem (CID 171095176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).