2-methyl-4-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole

C16H19N5S — CID 138570550

IUPAC2-methyl-4-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole
SMILESCc1nc(-c2cc3c(N4CCN(C)CC4)ccnc3[nH]2)cs1
InChIInChI=1S/C16H19N5S/c1-11-18-14(10-22-11)13-9-12-15(3-4-17-16(12)19-13)21-7-5-20(2)6-8-21/h3-4,9-10H,5-8H2,1-2H3,(H,17,19)
InChIKeyGZVRZBKVGCQHQX-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.75
Rot. Bonds2

About 2-methyl-4-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole

2-methyl-4-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole (PubChem CID 138570550) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-methyl-4-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole
PubChem CID138570550
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC Name2-methyl-4-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole
SMILESCc1nc(-c2cc3c(N4CCN(C)CC4)ccnc3[nH]2)cs1
InChIInChI=1S/C16H19N5S/c1-11-18-14(10-22-11)13-9-12-15(3-4-17-16(12)19-13)21-7-5-20(2)6-8-21/h3-4,9-10H,5-8H2,1-2H3,(H,17,19)
InChIKeyGZVRZBKVGCQHQX-UHFFFAOYSA-N
XLogP2.75
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole (CID 138570550) is 2-methyl-4-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole is Cc1nc(-c2cc3c(N4CCN(C)CC4)ccnc3[nH]2)cs1.
What is the InChIKey of 2-methyl-4-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole?
The InChIKey is GZVRZBKVGCQHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S/c1-11-18-14(10-22-11)13-9-12-15(3-4-17-16(12)19-13)21-7-5-20(2)6-8-21/h3-4,9-10H,5-8H2,1-2H3,(H,17,19).
What are the key properties of 2-methyl-4-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole?
2-methyl-4-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole has a molecular weight of 313.43 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-thiazole is sourced from PubChem (CID 138570550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).