2-[4-[2-[[4-(4-bromoanilino)quinazolin-7-yl]amino]-2-oxoethyl]-1,7-bis(phosphonomethyl)-1,4,7-triazacyclododec-10-yl]acetic acid

C29H40BrN7O9P2 — CID 134250245

IUPAC2-[4-[2-[[4-(4-bromoanilino)quinazolin-7-yl]amino]-2-oxoethyl]-1,7-bis(phosphonomethyl)-1,4,7-triazacyclododec-10-yl]acetic acid
SMILESO=C(O)CC1CCN(CP(=O)(O)O)CCN(CC(=O)Nc2ccc3c(Nc4ccc(Br)cc4)ncnc3c2)CCN(CP(=O)(O)O)CC1
InChIInChI=1S/C29H40BrN7O9P2/c30-22-1-3-23(4-2-22)34-29-25-6-5-24(16-26(25)31-18-32-29)33-27(38)17-35-11-13-36(19-47(41,42)43)9-7-21(15-28(39)40)8-10-37(14-12-35)20-48(44,45)46/h1-6,16,18,21H,7-15,17,19-20H2,(H,33,38)(H,39,40)(H,31,32,34)(H2,41,42,43)(H2,44,45,46)
InChIKeyNYXHRLKLOIULRG-UHFFFAOYSA-N
MW772.53 g/mol
LogP3.14
Rot. Bonds11

About 2-[4-[2-[[4-(4-bromoanilino)quinazolin-7-yl]amino]-2-oxoethyl]-1,7-bis(phosphonomethyl)-1,4,7-triazacyclododec-10-yl]acetic acid

2-[4-[2-[[4-(4-bromoanilino)quinazolin-7-yl]amino]-2-oxoethyl]-1,7-bis(phosphonomethyl)-1,4,7-triazacyclododec-10-yl]acetic acid (PubChem CID 134250245) has the molecular formula C29H40BrN7O9P2 and a molecular weight of 772.53 g/mol. Its IUPAC name is 2-[4-[2-[[4-(4-bromoanilino)quinazolin-7-yl]amino]-2-oxoethyl]-1,7-bis(phosphonomethyl)-1,4,7-triazacyclododec-10-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[4-(4-bromoanilino)quinazolin-7-yl]amino]-2-oxoethyl]-1,7-bis(phosphonomethyl)-1,4,7-triazacyclododec-10-yl]acetic acid
PubChem CID134250245
Molecular FormulaC29H40BrN7O9P2
Molecular Weight772.53 g/mol
Exact Mass771.15
IUPAC Name2-[4-[2-[[4-(4-bromoanilino)quinazolin-7-yl]amino]-2-oxoethyl]-1,7-bis(phosphonomethyl)-1,4,7-triazacyclododec-10-yl]acetic acid
SMILESO=C(O)CC1CCN(CP(=O)(O)O)CCN(CC(=O)Nc2ccc3c(Nc4ccc(Br)cc4)ncnc3c2)CCN(CP(=O)(O)O)CC1
InChIInChI=1S/C29H40BrN7O9P2/c30-22-1-3-23(4-2-22)34-29-25-6-5-24(16-26(25)31-18-32-29)33-27(38)17-35-11-13-36(19-47(41,42)43)9-7-21(15-28(39)40)8-10-37(14-12-35)20-48(44,45)46/h1-6,16,18,21H,7-15,17,19-20H2,(H,33,38)(H,39,40)(H,31,32,34)(H2,41,42,43)(H2,44,45,46)
InChIKeyNYXHRLKLOIULRG-UHFFFAOYSA-N
XLogP3.14
TPSA228.99 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.53
LogP ≤ 53.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[4-[2-[[4-(4-bromoanilino)quinazolin-7-yl]amino]-2-oxoethyl]-1,7-bis(phosphonomethyl)-1,4,7-triazacyclododec-10-yl]acetic acid with MolForge

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Related Compounds

2-[1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-4-yl]acetic acid
CID 79611369
2-[1-[2-(3-chloroanilino)-2-oxoethyl]piperidin-4-yl]acetic acid
CID 79611325
4-[2-[[4-(4-bromoanilino)quinazolin-6-yl]amino]-2-oxoethyl]-N-hydroxybenzamide
CID 164578004
N-[4-(3-methylanilino)quinazolin-6-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 143921739
N-(4-bromophenyl)-2-[4-(methylaminomethyl)piperidin-1-yl]acetamide
CID 63248697
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide
CID 44599638
2-[2-[[4-(4-bromoanilino)quinazolin-6-yl]amino]-2-oxoethyl]-N-hydroxybenzamide
CID 175738584
N-(4-bromophenyl)-2-[3-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 55169623
2-[1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-2-yl]acetic acid
CID 61010278
N-(4-bromophenyl)-2-(3-hydroxypyrrolidin-1-yl)acetamide
CID 62916119
N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46831435
4-bromo-N-[1-[2-(3,5-dimethylanilino)-2-oxoethyl]piperidin-4-yl]benzamide
CID 1443803

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-(4-bromoanilino)quinazolin-7-yl]amino]-2-oxoethyl]-1,7-bis(phosphonomethyl)-1,4,7-triazacyclododec-10-yl]acetic acid?
The IUPAC name of 2-[4-[2-[[4-(4-bromoanilino)quinazolin-7-yl]amino]-2-oxoethyl]-1,7-bis(phosphonomethyl)-1,4,7-triazacyclododec-10-yl]acetic acid (CID 134250245) is 2-[4-[2-[[4-(4-bromoanilino)quinazolin-7-yl]amino]-2-oxoethyl]-1,7-bis(phosphonomethyl)-1,4,7-triazacyclododec-10-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[[4-(4-bromoanilino)quinazolin-7-yl]amino]-2-oxoethyl]-1,7-bis(phosphonomethyl)-1,4,7-triazacyclododec-10-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[[4-(4-bromoanilino)quinazolin-7-yl]amino]-2-oxoethyl]-1,7-bis(phosphonomethyl)-1,4,7-triazacyclododec-10-yl]acetic acid is O=C(O)CC1CCN(CP(=O)(O)O)CCN(CC(=O)Nc2ccc3c(Nc4ccc(Br)cc4)ncnc3c2)CCN(CP(=O)(O)O)CC1.
What is the InChIKey of 2-[4-[2-[[4-(4-bromoanilino)quinazolin-7-yl]amino]-2-oxoethyl]-1,7-bis(phosphonomethyl)-1,4,7-triazacyclododec-10-yl]acetic acid?
The InChIKey is NYXHRLKLOIULRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40BrN7O9P2/c30-22-1-3-23(4-2-22)34-29-25-6-5-24(16-26(25)31-18-32-29)33-27(38)17-35-11-13-36(19-47(41,42)43)9-7-21(15-28(39)40)8-10-37(14-12-35)20-48(44,45)46/h1-6,16,18,21H,7-15,17,19-20H2,(H,33,38)(H,39,40)(H,31,32,34)(H2,41,42,43)(H2,44,45,46).
What are the key properties of 2-[4-[2-[[4-(4-bromoanilino)quinazolin-7-yl]amino]-2-oxoethyl]-1,7-bis(phosphonomethyl)-1,4,7-triazacyclododec-10-yl]acetic acid?
2-[4-[2-[[4-(4-bromoanilino)quinazolin-7-yl]amino]-2-oxoethyl]-1,7-bis(phosphonomethyl)-1,4,7-triazacyclododec-10-yl]acetic acid has a molecular weight of 772.53 g/mol, XLogP of 3.14, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[4-(4-bromoanilino)quinazolin-7-yl]amino]-2-oxoethyl]-1,7-bis(phosphonomethyl)-1,4,7-triazacyclododec-10-yl]acetic acid is sourced from PubChem (CID 134250245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).