4-chloro-6-N-[[2-[(3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl)amino]-4-pyridinyl]methyl]isoquinoline-1,6-diamine

C22H22ClN7 — CID 171362831

About 4-chloro-6-N-[[2-[(3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl)amino]-4-pyridinyl]methyl]isoquinoline-1,6-diamine

4-chloro-6-N-[[2-[(3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl)amino]-4-pyridinyl]methyl]isoquinoline-1,6-diamine (PubChem CID 171362831) has the molecular formula C22H22ClN7 and a molecular weight of 419.92 g/mol. Its IUPAC name is 4-chloro-6-N-[[2-[(3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl)amino]-4-pyridinyl]methyl]isoquinoline-1,6-diamine.

Molecular Properties

• Compound Name: 4-chloro-6-N-[[2-[(3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl)amino]-4-pyridinyl]methyl]isoquinoline-1,6-diamine
• PubChem CID: 171362831
• Molecular Formula: C22H22ClN7
• Molecular Weight: 419.92 g/mol
• Exact Mass: 419.16
• IUPAC Name: 4-chloro-6-N-[[2-[(3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl)amino]-4-pyridinyl]methyl]isoquinoline-1,6-diamine
• SMILES: Cc1[nH]nc2c1CCC2Nc1cc(CNc2ccc3c(N)ncc(Cl)c3c2)ccn1
• InChI: InChI=1S/C22H22ClN7/c1-12-15-4-5-19(21(15)30-29-12)28-20-8-13(6-7-25-20)10-26-14-2-3-16-17(9-14)18(23)11-27-22(16)24/h2-3,6-9,11,19,26H,4-5,10H2,1H3,(H2,24,27)(H,25,28)(H,29,30)
• InChIKey: NPKRAKGSHBIZEI-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 104.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.92
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-N-[[2-[(3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl)amino]-4-pyridinyl]methyl]isoquinoline-1,6-diamine?

The IUPAC name of 4-chloro-6-N-[[2-[(3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl)amino]-4-pyridinyl]methyl]isoquinoline-1,6-diamine (CID 171362831) is 4-chloro-6-N-[[2-[(3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl)amino]-4-pyridinyl]methyl]isoquinoline-1,6-diamine.

What is the SMILES notation for 4-chloro-6-N-[[2-[(3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl)amino]-4-pyridinyl]methyl]isoquinoline-1,6-diamine?

The canonical SMILES for 4-chloro-6-N-[[2-[(3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl)amino]-4-pyridinyl]methyl]isoquinoline-1,6-diamine is Cc1[nH]nc2c1CCC2Nc1cc(CNc2ccc3c(N)ncc(Cl)c3c2)ccn1.

What is the InChIKey of 4-chloro-6-N-[[2-[(3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl)amino]-4-pyridinyl]methyl]isoquinoline-1,6-diamine?

The InChIKey is NPKRAKGSHBIZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7/c1-12-15-4-5-19(21(15)30-29-12)28-20-8-13(6-7-25-20)10-26-14-2-3-16-17(9-14)18(23)11-27-22(16)24/h2-3,6-9,11,19,26H,4-5,10H2,1H3,(H2,24,27)(H,25,28)(H,29,30).

What are the key properties of 4-chloro-6-N-[[2-[(3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl)amino]-4-pyridinyl]methyl]isoquinoline-1,6-diamine?

4-chloro-6-N-[[2-[(3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl)amino]-4-pyridinyl]methyl]isoquinoline-1,6-diamine has a molecular weight of 419.92 g/mol, XLogP of 4.61, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-N-[[2-[(3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl)amino]-4-pyridinyl]methyl]isoquinoline-1,6-diamine is sourced from PubChem (CID 171362831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).