3-anilino-5-methyl-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one;5-chloro-N,N-dimethyl-4-methylidene-2-[(7H-purin-6-ylamino)methyl]quinazolin-3-amine;ethane

C42H47ClN16O — CID 144567045

IUPAC3-anilino-5-methyl-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one;5-chloro-N,N-dimethyl-4-methylidene-2-[(7H-purin-6-ylamino)methyl]quinazolin-3-amine;ethane
SMILESC=C1c2c(Cl)cccc2N=C(CNc2ncnc3nc[nH]c23)N1N(C)C.CC.CC.Cc1cccc2nc(CNc3ncnc4nc[nH]c34)n(Nc3ccccc3)c(=O)c12
InChIInChI=1S/C21H18N8O.C17H17ClN8.2C2H6/c1-13-6-5-9-15-17(13)21(30)29(28-14-7-3-2-4-8-14)16(27-15)10-22-19-18-20(24-11-23-18)26-12-25-19;1-10-14-11(18)5-4-6-12(14)24-13(26(10)25(2)3)7-19-16-15-17(21-8-20-15)23-9-22-16;2*1-2/h2-9,11-12,28H,10H2,1H3,(H2,22,23,24,25,26);4-6,8-9H,1,7H2,2-3H3,(H2,19,20,21,22,23);2*1-2H3
InChIKeyXNBWNFCJQDNZIM-UHFFFAOYSA-N
MW827.40 g/mol
LogP7.82
Rot. Bonds9

About 3-anilino-5-methyl-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one;5-chloro-N,N-dimethyl-4-methylidene-2-[(7H-purin-6-ylamino)methyl]quinazolin-3-amine;ethane

3-anilino-5-methyl-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one;5-chloro-N,N-dimethyl-4-methylidene-2-[(7H-purin-6-ylamino)methyl]quinazolin-3-amine;ethane (PubChem CID 144567045) has the molecular formula C42H47ClN16O and a molecular weight of 827.40 g/mol. Its IUPAC name is 3-anilino-5-methyl-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one;5-chloro-N,N-dimethyl-4-methylidene-2-[(7H-purin-6-ylamino)methyl]quinazolin-3-amine;ethane.

Molecular Properties

Compound Name3-anilino-5-methyl-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one;5-chloro-N,N-dimethyl-4-methylidene-2-[(7H-purin-6-ylamino)methyl]quinazolin-3-amine;ethane
PubChem CID144567045
Molecular FormulaC42H47ClN16O
Molecular Weight827.40 g/mol
Exact Mass826.38
IUPAC Name3-anilino-5-methyl-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one;5-chloro-N,N-dimethyl-4-methylidene-2-[(7H-purin-6-ylamino)methyl]quinazolin-3-amine;ethane
SMILESC=C1c2c(Cl)cccc2N=C(CNc2ncnc3nc[nH]c23)N1N(C)C.CC.CC.Cc1cccc2nc(CNc3ncnc4nc[nH]c34)n(Nc3ccccc3)c(=O)c12
InChIInChI=1S/C21H18N8O.C17H17ClN8.2C2H6/c1-13-6-5-9-15-17(13)21(30)29(28-14-7-3-2-4-8-14)16(27-15)10-22-19-18-20(24-11-23-18)26-12-25-19;1-10-14-11(18)5-4-6-12(14)24-13(26(10)25(2)3)7-19-16-15-17(21-8-20-15)23-9-22-16;2*1-2/h2-9,11-12,28H,10H2,1H3,(H2,22,23,24,25,26);4-6,8-9H,1,7H2,2-3H3,(H2,19,20,21,22,23);2*1-2H3
InChIKeyXNBWNFCJQDNZIM-UHFFFAOYSA-N
XLogP7.82
TPSA198.74 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.40
LogP ≤ 57.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 3-anilino-5-methyl-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one;5-chloro-N,N-dimethyl-4-methylidene-2-[(7H-purin-6-ylamino)methyl]quinazolin-3-amine;ethane with MolForge

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Launch Full Analysis

Related Compounds

ethane;5-methyl-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one
CID 144567069
5-chloro-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one
CID 123870667
3-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one
CID 20871489
3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 90063422
ethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one
CID 144566973
2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one
CID 11847666
CID 87729254
CID 87729254
5-chloro-3-(4-fluoroanilino)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331002
5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one
CID 73331433
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331000
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 73332633
3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane
CID 144567018

Frequently Asked Questions

What is the IUPAC name of 3-anilino-5-methyl-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one;5-chloro-N,N-dimethyl-4-methylidene-2-[(7H-purin-6-ylamino)methyl]quinazolin-3-amine;ethane?
The IUPAC name of 3-anilino-5-methyl-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one;5-chloro-N,N-dimethyl-4-methylidene-2-[(7H-purin-6-ylamino)methyl]quinazolin-3-amine;ethane (CID 144567045) is 3-anilino-5-methyl-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one;5-chloro-N,N-dimethyl-4-methylidene-2-[(7H-purin-6-ylamino)methyl]quinazolin-3-amine;ethane.
What is the SMILES notation for 3-anilino-5-methyl-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one;5-chloro-N,N-dimethyl-4-methylidene-2-[(7H-purin-6-ylamino)methyl]quinazolin-3-amine;ethane?
The canonical SMILES for 3-anilino-5-methyl-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one;5-chloro-N,N-dimethyl-4-methylidene-2-[(7H-purin-6-ylamino)methyl]quinazolin-3-amine;ethane is C=C1c2c(Cl)cccc2N=C(CNc2ncnc3nc[nH]c23)N1N(C)C.CC.CC.Cc1cccc2nc(CNc3ncnc4nc[nH]c34)n(Nc3ccccc3)c(=O)c12.
What is the InChIKey of 3-anilino-5-methyl-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one;5-chloro-N,N-dimethyl-4-methylidene-2-[(7H-purin-6-ylamino)methyl]quinazolin-3-amine;ethane?
The InChIKey is XNBWNFCJQDNZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O.C17H17ClN8.2C2H6/c1-13-6-5-9-15-17(13)21(30)29(28-14-7-3-2-4-8-14)16(27-15)10-22-19-18-20(24-11-23-18)26-12-25-19;1-10-14-11(18)5-4-6-12(14)24-13(26(10)25(2)3)7-19-16-15-17(21-8-20-15)23-9-22-16;2*1-2/h2-9,11-12,28H,10H2,1H3,(H2,22,23,24,25,26);4-6,8-9H,1,7H2,2-3H3,(H2,19,20,21,22,23);2*1-2H3.
What are the key properties of 3-anilino-5-methyl-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one;5-chloro-N,N-dimethyl-4-methylidene-2-[(7H-purin-6-ylamino)methyl]quinazolin-3-amine;ethane?
3-anilino-5-methyl-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one;5-chloro-N,N-dimethyl-4-methylidene-2-[(7H-purin-6-ylamino)methyl]quinazolin-3-amine;ethane has a molecular weight of 827.40 g/mol, XLogP of 7.82, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-5-methyl-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one;5-chloro-N,N-dimethyl-4-methylidene-2-[(7H-purin-6-ylamino)methyl]quinazolin-3-amine;ethane is sourced from PubChem (CID 144567045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).