2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride

C29H30Cl3N7O3 — CID 171498556

About 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride (PubChem CID 171498556) has the molecular formula C29H30Cl3N7O3 and a molecular weight of 630.96 g/mol. Its IUPAC name is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride
• PubChem CID: 171498556
• Molecular Formula: C29H30Cl3N7O3
• Molecular Weight: 630.96 g/mol
• Exact Mass: 629.15
• IUPAC Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride
• SMILES: Cl.O=C(O)CC1CCN(Cc2cc(Oc3cnc(N4CCn5nccc5C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C29H29Cl2N7O3.ClH/c30-22-12-21(13-23(31)14-22)26-9-20(17-36-5-2-19(3-6-36)11-28(39)40)10-27(35-26)41-25-15-32-29(33-16-25)37-7-8-38-24(18-37)1-4-34-38;/h1,4,9-10,12-16,19H,2-3,5-8,11,17-18H2,(H,39,40);1H
• InChIKey: XXDYLYJDHWLUQU-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 109.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.96
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride?

The IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride (CID 171498556) is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride.

What is the SMILES notation for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride?

The canonical SMILES for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride is Cl.O=C(O)CC1CCN(Cc2cc(Oc3cnc(N4CCn5nccc5C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride?

The InChIKey is XXDYLYJDHWLUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N7O3.ClH/c30-22-12-21(13-23(31)14-22)26-9-20(17-36-5-2-19(3-6-36)11-28(39)40)10-27(35-26)41-25-15-32-29(33-16-25)37-7-8-38-24(18-37)1-4-34-38;/h1,4,9-10,12-16,19H,2-3,5-8,11,17-18H2,(H,39,40);1H.

What are the key properties of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride?

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride has a molecular weight of 630.96 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride is sourced from PubChem (CID 171498556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).