tert-butyl N-[1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-7-yl]pyrazol-4-yl]carbamate

C33H37N7O6 — CID 177195667

IUPACtert-butyl N-[1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-7-yl]pyrazol-4-yl]carbamate
SMILESCOc1ccc(CNc2ncnc3cc(-n4cc(NC(=O)OC(C)(C)C)cn4)nc(Oc4c(C)ccc(OC)c4C)c23)c(OC)c1
InChIInChI=1S/C33H37N7O6/c1-19-9-12-25(43-7)20(2)29(19)45-31-28-24(14-27(39-31)40-17-22(16-37-40)38-32(41)46-33(3,4)5)35-18-36-30(28)34-15-21-10-11-23(42-6)13-26(21)44-8/h9-14,16-18H,15H2,1-8H3,(H,38,41)(H,34,35,36)
InChIKeyGFCLTHCXAIWEIX-UHFFFAOYSA-N
MW627.70 g/mol
LogP6.60
Rot. Bonds10

About tert-butyl N-[1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-7-yl]pyrazol-4-yl]carbamate

tert-butyl N-[1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-7-yl]pyrazol-4-yl]carbamate (PubChem CID 177195667) has the molecular formula C33H37N7O6 and a molecular weight of 627.70 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-7-yl]pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-7-yl]pyrazol-4-yl]carbamate
PubChem CID177195667
Molecular FormulaC33H37N7O6
Molecular Weight627.70 g/mol
Exact Mass627.28
IUPAC Nametert-butyl N-[1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-7-yl]pyrazol-4-yl]carbamate
SMILESCOc1ccc(CNc2ncnc3cc(-n4cc(NC(=O)OC(C)(C)C)cn4)nc(Oc4c(C)ccc(OC)c4C)c23)c(OC)c1
InChIInChI=1S/C33H37N7O6/c1-19-9-12-25(43-7)20(2)29(19)45-31-28-24(14-27(39-31)40-17-22(16-37-40)38-32(41)46-33(3,4)5)35-18-36-30(28)34-15-21-10-11-23(42-6)13-26(21)44-8/h9-14,16-18H,15H2,1-8H3,(H,38,41)(H,34,35,36)
InChIKeyGFCLTHCXAIWEIX-UHFFFAOYSA-N
XLogP6.60
TPSA143.77 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.70
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-7-yl]pyrazol-4-yl]carbamate with MolForge

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)-7-[3-(methylamino)-1H-pyrazol-5-yl]pyrido[4,3-d]pyrimidin-4-amine
CID 177195648
N-[(2,4-dimethoxyphenyl)methyl]-8-(3-methoxy-2,6-dimethylphenoxy)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,7-naphthyridin-1-amine
CID 177195611
tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097
N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 171091121
6-bromo-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 67085882
tert-butyl N-[1-[(2,4-dimethoxyphenyl)methylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 130363598
N-[(2,4-dimethoxyphenyl)methyl]-3,4-dimethylaniline
CID 775457
5-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 138596099
5-amino-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 139327511
tert-butyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 171419898
N-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 178132467
N-[(2,4-dimethoxyphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 63184758

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-7-yl]pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-7-yl]pyrazol-4-yl]carbamate (CID 177195667) is tert-butyl N-[1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-7-yl]pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-7-yl]pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-7-yl]pyrazol-4-yl]carbamate is COc1ccc(CNc2ncnc3cc(-n4cc(NC(=O)OC(C)(C)C)cn4)nc(Oc4c(C)ccc(OC)c4C)c23)c(OC)c1.
What is the InChIKey of tert-butyl N-[1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-7-yl]pyrazol-4-yl]carbamate?
The InChIKey is GFCLTHCXAIWEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O6/c1-19-9-12-25(43-7)20(2)29(19)45-31-28-24(14-27(39-31)40-17-22(16-37-40)38-32(41)46-33(3,4)5)35-18-36-30(28)34-15-21-10-11-23(42-6)13-26(21)44-8/h9-14,16-18H,15H2,1-8H3,(H,38,41)(H,34,35,36).
What are the key properties of tert-butyl N-[1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-7-yl]pyrazol-4-yl]carbamate?
tert-butyl N-[1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-7-yl]pyrazol-4-yl]carbamate has a molecular weight of 627.70 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(3-methoxy-2,6-dimethylphenoxy)pyrido[4,3-d]pyrimidin-7-yl]pyrazol-4-yl]carbamate is sourced from PubChem (CID 177195667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).