2-chloro-N-(1,3-thiazol-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-N-(1,3-thiazol-5-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C20H16Cl2N10S2 — CID 158807919

About 2-chloro-N-(1,3-thiazol-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-N-(1,3-thiazol-5-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

2-chloro-N-(1,3-thiazol-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-N-(1,3-thiazol-5-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 158807919) has the molecular formula C20H16Cl2N10S2 and a molecular weight of 531.46 g/mol. Its IUPAC name is 2-chloro-N-(1,3-thiazol-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-N-(1,3-thiazol-5-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-chloro-N-(1,3-thiazol-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-N-(1,3-thiazol-5-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 158807919
• Molecular Formula: C20H16Cl2N10S2
• Molecular Weight: 531.46 g/mol
• Exact Mass: 530.04
• IUPAC Name: 2-chloro-N-(1,3-thiazol-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-N-(1,3-thiazol-5-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: Clc1nc(NCc2cncs2)c2cc[nH]c2n1.Clc1nc(NCc2cscn2)c2cc[nH]c2n1
• InChI: InChI=1S/2C10H8ClN5S/c11-10-15-8-7(1-2-13-8)9(16-10)14-4-6-3-12-5-17-6;11-10-15-8-7(1-2-12-8)9(16-10)13-3-6-4-17-5-14-6/h1-3,5H,4H2,(H2,13,14,15,16);1-2,4-5H,3H2,(H2,12,13,15,16)
• InChIKey: IUHXEGWUISSVND-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 132.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,3-thiazol-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-N-(1,3-thiazol-5-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 2-chloro-N-(1,3-thiazol-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-N-(1,3-thiazol-5-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 158807919) is 2-chloro-N-(1,3-thiazol-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-N-(1,3-thiazol-5-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2-chloro-N-(1,3-thiazol-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-N-(1,3-thiazol-5-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 2-chloro-N-(1,3-thiazol-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-N-(1,3-thiazol-5-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Clc1nc(NCc2cncs2)c2cc[nH]c2n1.Clc1nc(NCc2cscn2)c2cc[nH]c2n1.

What is the InChIKey of 2-chloro-N-(1,3-thiazol-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-N-(1,3-thiazol-5-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is IUHXEGWUISSVND-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8ClN5S/c11-10-15-8-7(1-2-13-8)9(16-10)14-4-6-3-12-5-17-6;11-10-15-8-7(1-2-12-8)9(16-10)13-3-6-4-17-5-14-6/h1-3,5H,4H2,(H2,13,14,15,16);1-2,4-5H,3H2,(H2,12,13,15,16).

What are the key properties of 2-chloro-N-(1,3-thiazol-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-N-(1,3-thiazol-5-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

2-chloro-N-(1,3-thiazol-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-N-(1,3-thiazol-5-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 531.46 g/mol, XLogP of 5.36, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(1,3-thiazol-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-N-(1,3-thiazol-5-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158807919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).