5-(4-fluorophenyl)-7-propan-2-yl-1-propyl-6-[(E,3S,5S)-3,5,7-trihydroxyhept-1-enyl]pyrido[2,3-d]pyrimidine-2,4-dione

C26H32FN3O5 — CID 59965401

IUPAC5-(4-fluorophenyl)-7-propan-2-yl-1-propyl-6-[(E,3S,5S)-3,5,7-trihydroxyhept-1-enyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)[nH]c(=O)c2c(-c3ccc(F)cc3)c(/C=C/[C@@H](O)C[C@@H](O)CCO)c(C(C)C)nc21
InChIInChI=1S/C26H32FN3O5/c1-4-12-30-24-22(25(34)29-26(30)35)21(16-5-7-17(27)8-6-16)20(23(28-24)15(2)3)10-9-18(32)14-19(33)11-13-31/h5-10,15,18-19,31-33H,4,11-14H2,1-3H3,(H,29,34,35)/b10-9+/t18-,19+/m1/s1
InChIKeyNVACSAMYZQRMDQ-COQIJWMOSA-N
MW485.56 g/mol
LogP2.93
Rot. Bonds10

About 5-(4-fluorophenyl)-7-propan-2-yl-1-propyl-6-[(E,3S,5S)-3,5,7-trihydroxyhept-1-enyl]pyrido[2,3-d]pyrimidine-2,4-dione

5-(4-fluorophenyl)-7-propan-2-yl-1-propyl-6-[(E,3S,5S)-3,5,7-trihydroxyhept-1-enyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 59965401) has the molecular formula C26H32FN3O5 and a molecular weight of 485.56 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7-propan-2-yl-1-propyl-6-[(E,3S,5S)-3,5,7-trihydroxyhept-1-enyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-7-propan-2-yl-1-propyl-6-[(E,3S,5S)-3,5,7-trihydroxyhept-1-enyl]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID59965401
Molecular FormulaC26H32FN3O5
Molecular Weight485.56 g/mol
Exact Mass485.23
IUPAC Name5-(4-fluorophenyl)-7-propan-2-yl-1-propyl-6-[(E,3S,5S)-3,5,7-trihydroxyhept-1-enyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)[nH]c(=O)c2c(-c3ccc(F)cc3)c(/C=C/[C@@H](O)C[C@@H](O)CCO)c(C(C)C)nc21
InChIInChI=1S/C26H32FN3O5/c1-4-12-30-24-22(25(34)29-26(30)35)21(16-5-7-17(27)8-6-16)20(23(28-24)15(2)3)10-9-18(32)14-19(33)11-13-31/h5-10,15,18-19,31-33H,4,11-14H2,1-3H3,(H,29,34,35)/b10-9+/t18-,19+/m1/s1
InChIKeyNVACSAMYZQRMDQ-COQIJWMOSA-N
XLogP2.93
TPSA128.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-7-propan-2-yl-1-propyl-6-[(E,3S,5S)-3,5,7-trihydroxyhept-1-enyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(4-fluorophenyl)-7-propan-2-yl-1-propyl-6-[(E,3S,5S)-3,5,7-trihydroxyhept-1-enyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 59965401) is 5-(4-fluorophenyl)-7-propan-2-yl-1-propyl-6-[(E,3S,5S)-3,5,7-trihydroxyhept-1-enyl]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(4-fluorophenyl)-7-propan-2-yl-1-propyl-6-[(E,3S,5S)-3,5,7-trihydroxyhept-1-enyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(4-fluorophenyl)-7-propan-2-yl-1-propyl-6-[(E,3S,5S)-3,5,7-trihydroxyhept-1-enyl]pyrido[2,3-d]pyrimidine-2,4-dione is CCCn1c(=O)[nH]c(=O)c2c(-c3ccc(F)cc3)c(/C=C/[C@@H](O)C[C@@H](O)CCO)c(C(C)C)nc21.
What is the InChIKey of 5-(4-fluorophenyl)-7-propan-2-yl-1-propyl-6-[(E,3S,5S)-3,5,7-trihydroxyhept-1-enyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is NVACSAMYZQRMDQ-COQIJWMOSA-N. The full InChI is InChI=1S/C26H32FN3O5/c1-4-12-30-24-22(25(34)29-26(30)35)21(16-5-7-17(27)8-6-16)20(23(28-24)15(2)3)10-9-18(32)14-19(33)11-13-31/h5-10,15,18-19,31-33H,4,11-14H2,1-3H3,(H,29,34,35)/b10-9+/t18-,19+/m1/s1.
What are the key properties of 5-(4-fluorophenyl)-7-propan-2-yl-1-propyl-6-[(E,3S,5S)-3,5,7-trihydroxyhept-1-enyl]pyrido[2,3-d]pyrimidine-2,4-dione?
5-(4-fluorophenyl)-7-propan-2-yl-1-propyl-6-[(E,3S,5S)-3,5,7-trihydroxyhept-1-enyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 485.56 g/mol, XLogP of 2.93, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-7-propan-2-yl-1-propyl-6-[(E,3S,5S)-3,5,7-trihydroxyhept-1-enyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 59965401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).