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

C33H41N7O2 — CID 171095038

IUPAC4-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
SMILESC=CN(C)c1ccc(Oc2ccc(Nc3ncnc4cnc(NC)c(OC5CCNCC5)c34)cc2C)cc1C(C)CC
InChIInChI=1S/C33H41N7O2/c1-7-21(3)26-18-25(10-11-28(26)40(6)8-2)41-29-12-9-23(17-22(29)4)39-32-30-27(37-20-38-32)19-36-33(34-5)31(30)42-24-13-15-35-16-14-24/h8-12,17-21,24,35H,2,7,13-16H2,1,3-6H3,(H,34,36)(H,37,38,39)
InChIKeyOQVDWFFPJXXMRP-UHFFFAOYSA-N
MW567.74 g/mol
LogP7.13
Rot. Bonds11

About 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

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 (PubChem CID 171095038) has the molecular formula C33H41N7O2 and a molecular weight of 567.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID171095038
Molecular FormulaC33H41N7O2
Molecular Weight567.74 g/mol
Exact Mass567.33
IUPAC Name4-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
SMILESC=CN(C)c1ccc(Oc2ccc(Nc3ncnc4cnc(NC)c(OC5CCNCC5)c34)cc2C)cc1C(C)CC
InChIInChI=1S/C33H41N7O2/c1-7-21(3)26-18-25(10-11-28(26)40(6)8-2)41-29-12-9-23(17-22(29)4)39-32-30-27(37-20-38-32)19-36-33(34-5)31(30)42-24-13-15-35-16-14-24/h8-12,17-21,24,35H,2,7,13-16H2,1,3-6H3,(H,34,36)(H,37,38,39)
InChIKeyOQVDWFFPJXXMRP-UHFFFAOYSA-N
XLogP7.13
TPSA96.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.74
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[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
6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5-(1-methylpiperidin-4-yl)oxypyrido[3,4-d]pyrimidine-4,6-diamine;trimethylphosphane
CID 171094623
[[[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
N-[4-[4-[ethenyl(methyl)amino]-3-propylphenoxy]-3-methylphenyl]-6-methyl-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine;ethylcyclobutane;propan-2-ol
CID 162428875
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
cyclopentane;ethane;6-N-methyl-4-N-[3-methyl-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 162429043
butane;N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-N'-[(E)-but-1-enyl]-3,6-dimethyl-2-(2-methylhexoxy)benzenecarboximidamide;(E)-2-methyl-6-(methylamino)hex-4-en-3-one
CID 171095518
1-[4-[4-[4-[4-[ethenyl(methyl)amino]-3-methylphenoxy]-3-ethynylanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 156821217
11-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-18-oxa-4,6,9,11,14-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1,3,5,7,9-pentaen-3-amine
CID 171094971
N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-[2-[methyl(prop-1-en-2-yl)amino]ethoxy]quinazolin-4-amine
CID 143054061
5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-propan-2-yloxypyrido[3,4-d]pyrimidin-4-amine
CID 166739659

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CN(C)c1ccc(Oc2ccc(Nc3ncnc4cnc(NC)c(OC5CCNCC5)c34)cc2C)cc1C(C)CC.
What is the InChIKey of 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?
The InChIKey is OQVDWFFPJXXMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O2/c1-7-21(3)26-18-25(10-11-28(26)40(6)8-2)41-29-12-9-23(17-22(29)4)39-32-30-27(37-20-38-32)19-36-33(34-5)31(30)42-24-13-15-35-16-14-24/h8-12,17-21,24,35H,2,7,13-16H2,1,3-6H3,(H,34,36)(H,37,38,39).
What are the key properties of 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?
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 has a molecular weight of 567.74 g/mol, XLogP of 7.13, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171095038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).