N-methyl-5-[3-[1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine

C27H31N7S — CID 166787436

IUPACN-methyl-5-[3-[1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine
SMILESC=C(Nc1cc2cc(-c3cnc(NC)s3)ccc2cn1)c1ccnc(N2CCN(C(C)C)CC2)c1
InChIInChI=1S/C27H31N7S/c1-18(2)33-9-11-34(12-10-33)26-15-20(7-8-29-26)19(3)32-25-14-23-13-21(5-6-22(23)16-30-25)24-17-31-27(28-4)35-24/h5-8,13-18H,3,9-12H2,1-2,4H3,(H,28,31)(H,30,32)
InChIKeyZKROIHMXEIBAGG-UHFFFAOYSA-N
MW485.66 g/mol
LogP5.41
Rot. Bonds7

About N-methyl-5-[3-[1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine

N-methyl-5-[3-[1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine (PubChem CID 166787436) has the molecular formula C27H31N7S and a molecular weight of 485.66 g/mol. Its IUPAC name is N-methyl-5-[3-[1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-methyl-5-[3-[1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine
PubChem CID166787436
Molecular FormulaC27H31N7S
Molecular Weight485.66 g/mol
Exact Mass485.24
IUPAC NameN-methyl-5-[3-[1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine
SMILESC=C(Nc1cc2cc(-c3cnc(NC)s3)ccc2cn1)c1ccnc(N2CCN(C(C)C)CC2)c1
InChIInChI=1S/C27H31N7S/c1-18(2)33-9-11-34(12-10-33)26-15-20(7-8-29-26)19(3)32-25-14-23-13-21(5-6-22(23)16-30-25)24-17-31-27(28-4)35-24/h5-8,13-18H,3,9-12H2,1-2,4H3,(H,28,31)(H,30,32)
InChIKeyZKROIHMXEIBAGG-UHFFFAOYSA-N
XLogP5.41
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.66
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[3-[1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine?
The IUPAC name of N-methyl-5-[3-[1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine (CID 166787436) is N-methyl-5-[3-[1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-methyl-5-[3-[1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N-methyl-5-[3-[1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine is C=C(Nc1cc2cc(-c3cnc(NC)s3)ccc2cn1)c1ccnc(N2CCN(C(C)C)CC2)c1.
What is the InChIKey of N-methyl-5-[3-[1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine?
The InChIKey is ZKROIHMXEIBAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7S/c1-18(2)33-9-11-34(12-10-33)26-15-20(7-8-29-26)19(3)32-25-14-23-13-21(5-6-22(23)16-30-25)24-17-31-27(28-4)35-24/h5-8,13-18H,3,9-12H2,1-2,4H3,(H,28,31)(H,30,32).
What are the key properties of N-methyl-5-[3-[1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine?
N-methyl-5-[3-[1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine has a molecular weight of 485.66 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[3-[1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 166787436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).