2-chloro-N-(furan-2-ylmethyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclohexa-2,4-dien-1-one

C27H22Cl2N10O3 — CID 157250203

About 2-chloro-N-(furan-2-ylmethyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclohexa-2,4-dien-1-one

2-chloro-N-(furan-2-ylmethyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclohexa-2,4-dien-1-one (PubChem CID 157250203) has the molecular formula C27H22Cl2N10O3 and a molecular weight of 605.45 g/mol. Its IUPAC name is 2-chloro-N-(furan-2-ylmethyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

• Compound Name: 2-chloro-N-(furan-2-ylmethyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclohexa-2,4-dien-1-one
• PubChem CID: 157250203
• Molecular Formula: C27H22Cl2N10O3
• Molecular Weight: 605.45 g/mol
• Exact Mass: 604.13
• IUPAC Name: 2-chloro-N-(furan-2-ylmethyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclohexa-2,4-dien-1-one
• SMILES: Cc1noc(-c2cc3c(NCc4ccco4)nc(Cl)nc3[nH]2)n1.O=C1C=C(CNc2nc(Cl)nc3[nH]ccc23)C=CC1
• InChI: InChI=1S/C14H11ClN6O2.C13H11ClN4O/c1-7-17-13(23-21-7)10-5-9-11(16-6-8-3-2-4-22-8)19-14(15)20-12(9)18-10;14-13-17-11-10(4-5-15-11)12(18-13)16-7-8-2-1-3-9(19)6-8/h2-5H,6H2,1H3,(H2,16,18,19,20);1-2,4-6H,3,7H2,(H2,15,16,17,18)
• InChIKey: AWGCMUFREXNTHI-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 176.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	605.45
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(furan-2-ylmethyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclohexa-2,4-dien-1-one?

The IUPAC name of 2-chloro-N-(furan-2-ylmethyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclohexa-2,4-dien-1-one (CID 157250203) is 2-chloro-N-(furan-2-ylmethyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclohexa-2,4-dien-1-one.

What is the SMILES notation for 2-chloro-N-(furan-2-ylmethyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclohexa-2,4-dien-1-one?

The canonical SMILES for 2-chloro-N-(furan-2-ylmethyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclohexa-2,4-dien-1-one is Cc1noc(-c2cc3c(NCc4ccco4)nc(Cl)nc3[nH]2)n1.O=C1C=C(CNc2nc(Cl)nc3[nH]ccc23)C=CC1.

What is the InChIKey of 2-chloro-N-(furan-2-ylmethyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclohexa-2,4-dien-1-one?

The InChIKey is AWGCMUFREXNTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN6O2.C13H11ClN4O/c1-7-17-13(23-21-7)10-5-9-11(16-6-8-3-2-4-22-8)19-14(15)20-12(9)18-10;14-13-17-11-10(4-5-15-11)12(18-13)16-7-8-2-1-3-9(19)6-8/h2-5H,6H2,1H3,(H2,16,18,19,20);1-2,4-6H,3,7H2,(H2,15,16,17,18).

What are the key properties of 2-chloro-N-(furan-2-ylmethyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclohexa-2,4-dien-1-one?

2-chloro-N-(furan-2-ylmethyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclohexa-2,4-dien-1-one has a molecular weight of 605.45 g/mol, XLogP of 5.65, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(furan-2-ylmethyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 157250203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).