4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine

C27H23N7O2S — CID 44564955

IUPAC4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
SMILESCOc1cc2nc(Nc3cc(C)[nH]n3)nc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OC
InChIInChI=1S/C27H23N7O2S/c1-15-12-24(34-33-15)31-27-30-20-14-22(36-3)21(35-2)13-18(20)25(32-27)28-17-10-8-16(9-11-17)26-29-19-6-4-5-7-23(19)37-26/h4-14H,1-3H3,(H3,28,30,31,32,33,34)
InChIKeySAMQZLCXVPNZIG-UHFFFAOYSA-N
MW509.60 g/mol
LogP6.44
Rot. Bonds7

About 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine

4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine (PubChem CID 44564955) has the molecular formula C27H23N7O2S and a molecular weight of 509.60 g/mol. Its IUPAC name is 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
PubChem CID44564955
Molecular FormulaC27H23N7O2S
Molecular Weight509.60 g/mol
Exact Mass509.16
IUPAC Name4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
SMILESCOc1cc2nc(Nc3cc(C)[nH]n3)nc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OC
InChIInChI=1S/C27H23N7O2S/c1-15-12-24(34-33-15)31-27-30-20-14-22(36-3)21(35-2)13-18(20)25(32-27)28-17-10-8-16(9-11-17)26-29-19-6-4-5-7-23(19)37-26/h4-14H,1-3H3,(H3,28,30,31,32,33,34)
InChIKeySAMQZLCXVPNZIG-UHFFFAOYSA-N
XLogP6.44
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine?
The IUPAC name of 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine (CID 44564955) is 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine?
The canonical SMILES for 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine is COc1cc2nc(Nc3cc(C)[nH]n3)nc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OC.
What is the InChIKey of 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine?
The InChIKey is SAMQZLCXVPNZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O2S/c1-15-12-24(34-33-15)31-27-30-20-14-22(36-3)21(35-2)13-18(20)25(32-27)28-17-10-8-16(9-11-17)26-29-19-6-4-5-7-23(19)37-26/h4-14H,1-3H3,(H3,28,30,31,32,33,34).
What are the key properties of 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine?
4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine has a molecular weight of 509.60 g/mol, XLogP of 6.44, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-6,7-dimethoxy-2-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine is sourced from PubChem (CID 44564955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).