2-[2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-4-(4-methylpiperazin-1-yl)quinazoline

C31H35N7O2 — CID 67306694

IUPAC2-[2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-4-(4-methylpiperazin-1-yl)quinazoline
SMILESCOc1ccc(-c2cc(N3CCCC3)nc(C=Cc3nc(N4CCN(C)CC4)c4ccccc4n3)n2)cc1OC
InChIInChI=1S/C31H35N7O2/c1-36-16-18-38(19-17-36)31-23-8-4-5-9-24(23)32-29(35-31)13-12-28-33-25(21-30(34-28)37-14-6-7-15-37)22-10-11-26(39-2)27(20-22)40-3/h4-5,8-13,20-21H,6-7,14-19H2,1-3H3
InChIKeyWWTJHFAWLXOOJT-UHFFFAOYSA-N
MW537.67 g/mol
LogP4.63
Rot. Bonds7

About 2-[2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-4-(4-methylpiperazin-1-yl)quinazoline

2-[2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-4-(4-methylpiperazin-1-yl)quinazoline (PubChem CID 67306694) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 2-[2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-4-(4-methylpiperazin-1-yl)quinazoline.

Molecular Properties

Compound Name2-[2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-4-(4-methylpiperazin-1-yl)quinazoline
PubChem CID67306694
Molecular FormulaC31H35N7O2
Molecular Weight537.67 g/mol
Exact Mass537.29
IUPAC Name2-[2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-4-(4-methylpiperazin-1-yl)quinazoline
SMILESCOc1ccc(-c2cc(N3CCCC3)nc(C=Cc3nc(N4CCN(C)CC4)c4ccccc4n3)n2)cc1OC
InChIInChI=1S/C31H35N7O2/c1-36-16-18-38(19-17-36)31-23-8-4-5-9-24(23)32-29(35-31)13-12-28-33-25(21-30(34-28)37-14-6-7-15-37)22-10-11-26(39-2)27(20-22)40-3/h4-5,8-13,20-21H,6-7,14-19H2,1-3H3
InChIKeyWWTJHFAWLXOOJT-UHFFFAOYSA-N
XLogP4.63
TPSA79.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-4-(4-methylpiperazin-1-yl)quinazoline?
The IUPAC name of 2-[2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-4-(4-methylpiperazin-1-yl)quinazoline (CID 67306694) is 2-[2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-4-(4-methylpiperazin-1-yl)quinazoline.
What is the SMILES notation for 2-[2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-4-(4-methylpiperazin-1-yl)quinazoline?
The canonical SMILES for 2-[2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-4-(4-methylpiperazin-1-yl)quinazoline is COc1ccc(-c2cc(N3CCCC3)nc(C=Cc3nc(N4CCN(C)CC4)c4ccccc4n3)n2)cc1OC.
What is the InChIKey of 2-[2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-4-(4-methylpiperazin-1-yl)quinazoline?
The InChIKey is WWTJHFAWLXOOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O2/c1-36-16-18-38(19-17-36)31-23-8-4-5-9-24(23)32-29(35-31)13-12-28-33-25(21-30(34-28)37-14-6-7-15-37)22-10-11-26(39-2)27(20-22)40-3/h4-5,8-13,20-21H,6-7,14-19H2,1-3H3.
What are the key properties of 2-[2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-4-(4-methylpiperazin-1-yl)quinazoline?
2-[2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-4-(4-methylpiperazin-1-yl)quinazoline has a molecular weight of 537.67 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-4-(4-methylpiperazin-1-yl)quinazoline is sourced from PubChem (CID 67306694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).