7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-(2-fluoro-3-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C48H46BClF4N10O6 — CID 165101807

IUPAC7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-(2-fluoro-3-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cccnc2F)OC1(C)C.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(-c3cccnc3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C21H17F2N5O2.C16H14ClFN4O2.C11H15BFNO2/c1-10(2)15-17(11(3)6-8-24-15)28-19-13(20(29)27-21(28)30)9-14(22)16(26-19)12-5-4-7-25-18(12)23;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(18)13(17)20-14;1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13/h4-10H,1-3H3,(H,27,29,30);4-7H,1-3H3,(H,21,23,24);5-7H,1-4H3
InChIKeyYLMQUQRFPWQXQQ-UHFFFAOYSA-N
MW981.22 g/mol
LogP7.45
Rot. Bonds6

About 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-(2-fluoro-3-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-(2-fluoro-3-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 165101807) has the molecular formula C48H46BClF4N10O6 and a molecular weight of 981.22 g/mol. Its IUPAC name is 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-(2-fluoro-3-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-(2-fluoro-3-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID165101807
Molecular FormulaC48H46BClF4N10O6
Molecular Weight981.22 g/mol
Exact Mass980.33
IUPAC Name7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-(2-fluoro-3-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cccnc2F)OC1(C)C.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(-c3cccnc3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C21H17F2N5O2.C16H14ClFN4O2.C11H15BFNO2/c1-10(2)15-17(11(3)6-8-24-15)28-19-13(20(29)27-21(28)30)9-14(22)16(26-19)12-5-4-7-25-18(12)23;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(18)13(17)20-14;1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13/h4-10H,1-3H3,(H,27,29,30);4-7H,1-3H3,(H,21,23,24);5-7H,1-4H3
InChIKeyYLMQUQRFPWQXQQ-UHFFFAOYSA-N
XLogP7.45
TPSA205.52 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.22
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-(2-fluoro-3-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-(2-fluoro-3-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-(2-fluoro-3-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 165101807) is 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-(2-fluoro-3-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-(2-fluoro-3-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-(2-fluoro-3-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2cccnc2F)OC1(C)C.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(-c3cccnc3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.
What is the InChIKey of 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-(2-fluoro-3-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is YLMQUQRFPWQXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2.C16H14ClFN4O2.C11H15BFNO2/c1-10(2)15-17(11(3)6-8-24-15)28-19-13(20(29)27-21(28)30)9-14(22)16(26-19)12-5-4-7-25-18(12)23;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(18)13(17)20-14;1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13/h4-10H,1-3H3,(H,27,29,30);4-7H,1-3H3,(H,21,23,24);5-7H,1-4H3.
What are the key properties of 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-(2-fluoro-3-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-(2-fluoro-3-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 981.22 g/mol, XLogP of 7.45, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoro-7-(2-fluoro-3-pyridinyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 165101807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).