[4-chloro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-pyridin-3-ylmethanamine

C17H14ClN5S — CID 66970704

IUPAC[4-chloro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-pyridin-3-ylmethanamine
SMILESNC(c1cccnc1)c1nc(Cl)c(Cc2c[nH]c3ncccc23)s1
InChIInChI=1S/C17H14ClN5S/c18-15-13(7-11-9-22-16-12(11)4-2-6-21-16)24-17(23-15)14(19)10-3-1-5-20-8-10/h1-6,8-9,14H,7,19H2,(H,21,22)
InChIKeyAQXMOWRMVOQSGU-UHFFFAOYSA-N
MW355.85 g/mol
LogP3.71
Rot. Bonds4

About [4-chloro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-pyridin-3-ylmethanamine

[4-chloro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-pyridin-3-ylmethanamine (PubChem CID 66970704) has the molecular formula C17H14ClN5S and a molecular weight of 355.85 g/mol. Its IUPAC name is [4-chloro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-pyridin-3-ylmethanamine.

Molecular Properties

Compound Name[4-chloro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-pyridin-3-ylmethanamine
PubChem CID66970704
Molecular FormulaC17H14ClN5S
Molecular Weight355.85 g/mol
Exact Mass355.07
IUPAC Name[4-chloro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-pyridin-3-ylmethanamine
SMILESNC(c1cccnc1)c1nc(Cl)c(Cc2c[nH]c3ncccc23)s1
InChIInChI=1S/C17H14ClN5S/c18-15-13(7-11-9-22-16-12(11)4-2-6-21-16)24-17(23-15)14(19)10-3-1-5-20-8-10/h1-6,8-9,14H,7,19H2,(H,21,22)
InChIKeyAQXMOWRMVOQSGU-UHFFFAOYSA-N
XLogP3.71
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-pyridin-3-ylmethanamine?
The IUPAC name of [4-chloro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-pyridin-3-ylmethanamine (CID 66970704) is [4-chloro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-pyridin-3-ylmethanamine.
What is the SMILES notation for [4-chloro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-pyridin-3-ylmethanamine?
The canonical SMILES for [4-chloro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-pyridin-3-ylmethanamine is NC(c1cccnc1)c1nc(Cl)c(Cc2c[nH]c3ncccc23)s1.
What is the InChIKey of [4-chloro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-pyridin-3-ylmethanamine?
The InChIKey is AQXMOWRMVOQSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5S/c18-15-13(7-11-9-22-16-12(11)4-2-6-21-16)24-17(23-15)14(19)10-3-1-5-20-8-10/h1-6,8-9,14H,7,19H2,(H,21,22).
What are the key properties of [4-chloro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-pyridin-3-ylmethanamine?
[4-chloro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-pyridin-3-ylmethanamine has a molecular weight of 355.85 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-thiazol-2-yl]-pyridin-3-ylmethanamine is sourced from PubChem (CID 66970704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).