tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate

C33H39N7O4 — CID 76765503

IUPACtert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(-c2cc(N3CCC(NC(=O)OC(C)(C)C)C3)nc(C=Cc3nc(N(C)C)c4ccccc4n3)n2)cc1OC
InChIInChI=1S/C33H39N7O4/c1-33(2,3)44-32(41)34-22-16-17-40(20-22)30-19-25(21-12-13-26(42-6)27(18-21)43-7)36-28(37-30)14-15-29-35-24-11-9-8-10-23(24)31(38-29)39(4)5/h8-15,18-19,22H,16-17,20H2,1-7H3,(H,34,41)
InChIKeyBSFSVKLOFJDANF-UHFFFAOYSA-N
MW597.72 g/mol
LogP5.44
Rot. Bonds8

About tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 76765503) has the molecular formula C33H39N7O4 and a molecular weight of 597.72 g/mol. Its IUPAC name is tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID76765503
Molecular FormulaC33H39N7O4
Molecular Weight597.72 g/mol
Exact Mass597.31
IUPAC Nametert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(-c2cc(N3CCC(NC(=O)OC(C)(C)C)C3)nc(C=Cc3nc(N(C)C)c4ccccc4n3)n2)cc1OC
InChIInChI=1S/C33H39N7O4/c1-33(2,3)44-32(41)34-22-16-17-40(20-22)30-19-25(21-12-13-26(42-6)27(18-21)43-7)36-28(37-30)14-15-29-35-24-11-9-8-10-23(24)31(38-29)39(4)5/h8-15,18-19,22H,16-17,20H2,1-7H3,(H,34,41)
InChIKeyBSFSVKLOFJDANF-UHFFFAOYSA-N
XLogP5.44
TPSA114.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (CID 76765503) is tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is COc1ccc(-c2cc(N3CCC(NC(=O)OC(C)(C)C)C3)nc(C=Cc3nc(N(C)C)c4ccccc4n3)n2)cc1OC.
What is the InChIKey of tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is BSFSVKLOFJDANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O4/c1-33(2,3)44-32(41)34-22-16-17-40(20-22)30-19-25(21-12-13-26(42-6)27(18-21)43-7)36-28(37-30)14-15-29-35-24-11-9-8-10-23(24)31(38-29)39(4)5/h8-15,18-19,22H,16-17,20H2,1-7H3,(H,34,41).
What are the key properties of tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 597.72 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 76765503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).