(2S)-2-[2-[(4-chloro-2-pent-4-en-2-yloxyphenyl)methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C35H47ClN4O6 — CID 118307041

About (2S)-2-[2-[(4-chloro-2-pent-4-en-2-yloxyphenyl)methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-[(4-chloro-2-pent-4-en-2-yloxyphenyl)methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118307041) has the molecular formula C35H47ClN4O6 and a molecular weight of 655.24 g/mol. Its IUPAC name is (2S)-2-[2-[(4-chloro-2-pent-4-en-2-yloxyphenyl)methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[(4-chloro-2-pent-4-en-2-yloxyphenyl)methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118307041
• Molecular Formula: C35H47ClN4O6
• Molecular Weight: 655.24 g/mol
• Exact Mass: 654.32
• IUPAC Name: (2S)-2-[2-[(4-chloro-2-pent-4-en-2-yloxyphenyl)methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: C=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3cc(COCc4ccc(Cl)cc4OC(C)CC=C)nn23)CC1
• InChI: InChI=1S/C35H47ClN4O6/c1-9-11-23(3)45-28-19-26(36)13-12-25(28)21-43-22-27-20-29-37-24(4)30(31(33(41)42)46-34(5,6)7)32(40(29)38-27)39-16-14-35(8,15-17-39)44-18-10-2/h9-10,12-13,19-20,23,31H,1-2,11,14-18,21-22H2,3-8H3,(H,41,42)/t23?,31-/m0/s1
• InChIKey: ZNQVDALECKXCCP-HPTWYVLESA-N
• XLogP: 7.25
• TPSA: 107.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.24
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(4-chloro-2-pent-4-en-2-yloxyphenyl)methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[2-[(4-chloro-2-pent-4-en-2-yloxyphenyl)methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118307041) is (2S)-2-[2-[(4-chloro-2-pent-4-en-2-yloxyphenyl)methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[2-[(4-chloro-2-pent-4-en-2-yloxyphenyl)methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[2-[(4-chloro-2-pent-4-en-2-yloxyphenyl)methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is C=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3cc(COCc4ccc(Cl)cc4OC(C)CC=C)nn23)CC1.

What is the InChIKey of (2S)-2-[2-[(4-chloro-2-pent-4-en-2-yloxyphenyl)methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is ZNQVDALECKXCCP-HPTWYVLESA-N. The full InChI is InChI=1S/C35H47ClN4O6/c1-9-11-23(3)45-28-19-26(36)13-12-25(28)21-43-22-27-20-29-37-24(4)30(31(33(41)42)46-34(5,6)7)32(40(29)38-27)39-16-14-35(8,15-17-39)44-18-10-2/h9-10,12-13,19-20,23,31H,1-2,11,14-18,21-22H2,3-8H3,(H,41,42)/t23?,31-/m0/s1.

What are the key properties of (2S)-2-[2-[(4-chloro-2-pent-4-en-2-yloxyphenyl)methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[2-[(4-chloro-2-pent-4-en-2-yloxyphenyl)methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 655.24 g/mol, XLogP of 7.25, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(4-chloro-2-pent-4-en-2-yloxyphenyl)methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118307041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).