(2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-2-[3-(2-pent-4-enoxyphenyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid

C42H45ClN4O5 — CID 90040995

IUPAC(2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-2-[3-(2-pent-4-enoxyphenyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESC=CCCCOc1ccccc1-c1cccc(-c2cc3nc(C)c([C@](C)(OC(C)(C)C)C(=O)O)c(-c4ccc5c(c4Cl)N(CC=C)CCO5)n3n2)c1
InChIInChI=1S/C42H45ClN4O5/c1-8-10-13-23-50-33-18-12-11-17-30(33)28-15-14-16-29(25-28)32-26-35-44-27(3)36(42(7,40(48)49)52-41(4,5)6)38(47(35)45-32)31-19-20-34-39(37(31)43)46(21-9-2)22-24-51-34/h8-9,11-12,14-20,25-26H,1-2,10,13,21-24H2,3-7H3,(H,48,49)/t42-/m0/s1
InChIKeyIPSXFIWULIOABK-WBCKFURZSA-N
MW721.30 g/mol
LogP9.54
Rot. Bonds13

About (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-2-[3-(2-pent-4-enoxyphenyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid

(2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-2-[3-(2-pent-4-enoxyphenyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 90040995) has the molecular formula C42H45ClN4O5 and a molecular weight of 721.30 g/mol. Its IUPAC name is (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-2-[3-(2-pent-4-enoxyphenyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-2-[3-(2-pent-4-enoxyphenyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid
PubChem CID90040995
Molecular FormulaC42H45ClN4O5
Molecular Weight721.30 g/mol
Exact Mass720.31
IUPAC Name(2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-2-[3-(2-pent-4-enoxyphenyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESC=CCCCOc1ccccc1-c1cccc(-c2cc3nc(C)c([C@](C)(OC(C)(C)C)C(=O)O)c(-c4ccc5c(c4Cl)N(CC=C)CCO5)n3n2)c1
InChIInChI=1S/C42H45ClN4O5/c1-8-10-13-23-50-33-18-12-11-17-30(33)28-15-14-16-29(25-28)32-26-35-44-27(3)36(42(7,40(48)49)52-41(4,5)6)38(47(35)45-32)31-19-20-34-39(37(31)43)46(21-9-2)22-24-51-34/h8-9,11-12,14-20,25-26H,1-2,10,13,21-24H2,3-7H3,(H,48,49)/t42-/m0/s1
InChIKeyIPSXFIWULIOABK-WBCKFURZSA-N
XLogP9.54
TPSA98.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.30
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-2-[3-(2-pent-4-enoxyphenyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-2-[3-(2-pent-4-enoxyphenyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid?
The IUPAC name of (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-2-[3-(2-pent-4-enoxyphenyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 90040995) is (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-2-[3-(2-pent-4-enoxyphenyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid.
What is the SMILES notation for (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-2-[3-(2-pent-4-enoxyphenyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid?
The canonical SMILES for (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-2-[3-(2-pent-4-enoxyphenyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid is C=CCCCOc1ccccc1-c1cccc(-c2cc3nc(C)c([C@](C)(OC(C)(C)C)C(=O)O)c(-c4ccc5c(c4Cl)N(CC=C)CCO5)n3n2)c1.
What is the InChIKey of (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-2-[3-(2-pent-4-enoxyphenyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid?
The InChIKey is IPSXFIWULIOABK-WBCKFURZSA-N. The full InChI is InChI=1S/C42H45ClN4O5/c1-8-10-13-23-50-33-18-12-11-17-30(33)28-15-14-16-29(25-28)32-26-35-44-27(3)36(42(7,40(48)49)52-41(4,5)6)38(47(35)45-32)31-19-20-34-39(37(31)43)46(21-9-2)22-24-51-34/h8-9,11-12,14-20,25-26H,1-2,10,13,21-24H2,3-7H3,(H,48,49)/t42-/m0/s1.
What are the key properties of (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-2-[3-(2-pent-4-enoxyphenyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid?
(2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-2-[3-(2-pent-4-enoxyphenyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 721.30 g/mol, XLogP of 9.54, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(5-chloro-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methyl-2-[3-(2-pent-4-enoxyphenyl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 90040995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).