4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde

C22H26ClN7O2 — CID 130197041

IUPAC4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde
SMILESCN(C)CCN(C)c1cc(C=O)c(Nc2cc(Nc3ccc(O)c(Cl)c3)ncn2)cc1N
InChIInChI=1S/C22H26ClN7O2/c1-29(2)6-7-30(3)19-8-14(12-31)18(10-17(19)24)28-22-11-21(25-13-26-22)27-15-4-5-20(32)16(23)9-15/h4-5,8-13,32H,6-7,24H2,1-3H3,(H2,25,26,27,28)
InChIKeyWLOIKOUJCSTYBL-UHFFFAOYSA-N
MW455.95 g/mol
LogP3.72
Rot. Bonds9

About 4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde

4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde (PubChem CID 130197041) has the molecular formula C22H26ClN7O2 and a molecular weight of 455.95 g/mol. Its IUPAC name is 4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde.

Molecular Properties

Compound Name4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde
PubChem CID130197041
Molecular FormulaC22H26ClN7O2
Molecular Weight455.95 g/mol
Exact Mass455.18
IUPAC Name4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde
SMILESCN(C)CCN(C)c1cc(C=O)c(Nc2cc(Nc3ccc(O)c(Cl)c3)ncn2)cc1N
InChIInChI=1S/C22H26ClN7O2/c1-29(2)6-7-30(3)19-8-14(12-31)18(10-17(19)24)28-22-11-21(25-13-26-22)27-15-4-5-20(32)16(23)9-15/h4-5,8-13,32H,6-7,24H2,1-3H3,(H2,25,26,27,28)
InChIKeyWLOIKOUJCSTYBL-UHFFFAOYSA-N
XLogP3.72
TPSA119.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-[5-[[6-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]amino]-2-methoxyphenyl]ethanol
CID 130197298
4-N-[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
CID 130197350
N-[5-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-formylphenyl]prop-2-enamide
CID 137421169
6-(3,4-dichloroanilino)-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide
CID 109344392
4-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylbenzene-1,2-diamine
CID 115468988
N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 66769530
6-(3-chloro-4-methylanilino)-N,N-diethylpyrimidine-4-carboxamide
CID 109353435
N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbutanamide
CID 163996334
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 130197351
4-N-(4-bromo-3-chlorophenyl)-6-N-methylpyrimidine-4,6-diamine
CID 107617790
4-N-(3,5-dichlorophenyl)-6-N-[3-(dimethylamino)propyl]pyrimidine-4,6-diamine
CID 112857881
4-chloro-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2-diamine
CID 63695139

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde?
The IUPAC name of 4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde (CID 130197041) is 4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde.
What is the SMILES notation for 4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde?
The canonical SMILES for 4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde is CN(C)CCN(C)c1cc(C=O)c(Nc2cc(Nc3ccc(O)c(Cl)c3)ncn2)cc1N.
What is the InChIKey of 4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde?
The InChIKey is WLOIKOUJCSTYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O2/c1-29(2)6-7-30(3)19-8-14(12-31)18(10-17(19)24)28-22-11-21(25-13-26-22)27-15-4-5-20(32)16(23)9-15/h4-5,8-13,32H,6-7,24H2,1-3H3,(H2,25,26,27,28).
What are the key properties of 4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde?
4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde has a molecular weight of 455.95 g/mol, XLogP of 3.72, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde is sourced from PubChem (CID 130197041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).