4-[6-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine

C25H28ClFN8S — CID 171061707

IUPAC4-[6-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
SMILESCN(C)[C@@H]1CCN(c2nc(N3CCNCC3)c3cc(Cl)c(-c4cccc5sc(N)nc45)c(F)c3n2)C1
InChIInChI=1S/C25H28ClFN8S/c1-33(2)14-6-9-35(13-14)25-31-22-16(23(32-25)34-10-7-29-8-11-34)12-17(26)19(20(22)27)15-4-3-5-18-21(15)30-24(28)36-18/h3-5,12,14,29H,6-11,13H2,1-2H3,(H2,28,30)/t14-/m1/s1
InChIKeyBMTIGPGYZQNISI-CQSZACIVSA-N
MW527.07 g/mol
LogP3.83
Rot. Bonds4

About 4-[6-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine

4-[6-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine (PubChem CID 171061707) has the molecular formula C25H28ClFN8S and a molecular weight of 527.07 g/mol. Its IUPAC name is 4-[6-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[6-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
PubChem CID171061707
Molecular FormulaC25H28ClFN8S
Molecular Weight527.07 g/mol
Exact Mass526.18
IUPAC Name4-[6-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
SMILESCN(C)[C@@H]1CCN(c2nc(N3CCNCC3)c3cc(Cl)c(-c4cccc5sc(N)nc45)c(F)c3n2)C1
InChIInChI=1S/C25H28ClFN8S/c1-33(2)14-6-9-35(13-14)25-31-22-16(23(32-25)34-10-7-29-8-11-34)12-17(26)19(20(22)27)15-4-3-5-18-21(15)30-24(28)36-18/h3-5,12,14,29H,6-11,13H2,1-2H3,(H2,28,30)/t14-/m1/s1
InChIKeyBMTIGPGYZQNISI-CQSZACIVSA-N
XLogP3.83
TPSA86.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.07
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[6-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine (CID 171061707) is 4-[6-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[6-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[6-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine is CN(C)[C@@H]1CCN(c2nc(N3CCNCC3)c3cc(Cl)c(-c4cccc5sc(N)nc45)c(F)c3n2)C1.
What is the InChIKey of 4-[6-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine?
The InChIKey is BMTIGPGYZQNISI-CQSZACIVSA-N. The full InChI is InChI=1S/C25H28ClFN8S/c1-33(2)14-6-9-35(13-14)25-31-22-16(23(32-25)34-10-7-29-8-11-34)12-17(26)19(20(22)27)15-4-3-5-18-21(15)30-24(28)36-18/h3-5,12,14,29H,6-11,13H2,1-2H3,(H2,28,30)/t14-/m1/s1.
What are the key properties of 4-[6-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine?
4-[6-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine has a molecular weight of 527.07 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 171061707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).