[1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]-2-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]carbamic acid

C33H40N8O4 — CID 67306868

IUPAC[1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]-2-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]carbamic acid
SMILESCOc1ccc(-c2cc(N3CCC(NC(=O)O)C3CCN(C)C)nc(C=Cc3nc(N(C)C)c4ccccc4n3)n2)cc1OC
InChIInChI=1S/C33H40N8O4/c1-39(2)17-16-26-24(36-33(42)43)15-18-41(26)31-20-25(21-11-12-27(44-5)28(19-21)45-6)35-29(37-31)13-14-30-34-23-10-8-7-9-22(23)32(38-30)40(3)4/h7-14,19-20,24,26,36H,15-18H2,1-6H3,(H,42,43)
InChIKeyGFTMHECNDDLRLP-UHFFFAOYSA-N
MW612.74 g/mol
LogP4.51
Rot. Bonds11

About [1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]-2-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]carbamic acid

[1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]-2-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 67306868) has the molecular formula C33H40N8O4 and a molecular weight of 612.74 g/mol. Its IUPAC name is [1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]-2-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]-2-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]carbamic acid
PubChem CID67306868
Molecular FormulaC33H40N8O4
Molecular Weight612.74 g/mol
Exact Mass612.32
IUPAC Name[1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]-2-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]carbamic acid
SMILESCOc1ccc(-c2cc(N3CCC(NC(=O)O)C3CCN(C)C)nc(C=Cc3nc(N(C)C)c4ccccc4n3)n2)cc1OC
InChIInChI=1S/C33H40N8O4/c1-39(2)17-16-26-24(36-33(42)43)15-18-41(26)31-20-25(21-11-12-27(44-5)28(19-21)45-6)35-29(37-31)13-14-30-34-23-10-8-7-9-22(23)32(38-30)40(3)4/h7-14,19-20,24,26,36H,15-18H2,1-6H3,(H,42,43)
InChIKeyGFTMHECNDDLRLP-UHFFFAOYSA-N
XLogP4.51
TPSA129.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.74
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]-2-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]-2-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]-2-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]carbamic acid (CID 67306868) is [1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]-2-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]-2-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]-2-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]carbamic acid is COc1ccc(-c2cc(N3CCC(NC(=O)O)C3CCN(C)C)nc(C=Cc3nc(N(C)C)c4ccccc4n3)n2)cc1OC.
What is the InChIKey of [1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]-2-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is GFTMHECNDDLRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O4/c1-39(2)17-16-26-24(36-33(42)43)15-18-41(26)31-20-25(21-11-12-27(44-5)28(19-21)45-6)35-29(37-31)13-14-30-34-23-10-8-7-9-22(23)32(38-30)40(3)4/h7-14,19-20,24,26,36H,15-18H2,1-6H3,(H,42,43).
What are the key properties of [1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]-2-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]carbamic acid?
[1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]-2-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 612.74 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(3,4-dimethoxyphenyl)-2-[2-[4-(dimethylamino)quinazolin-2-yl]ethenyl]pyrimidin-4-yl]-2-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 67306868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).