4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;4-(7-fluoro-2,3-dihydro-1H-indol-5-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole

C38H42BClF2N12O2 — CID 159074693

IUPAC4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;4-(7-fluoro-2,3-dihydro-1H-indol-5-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole
SMILESCC1(C)OB(c2cc(F)c3c(c2)CCN3)OC1(C)C.Cn1nccc1Nc1nccc(-c2cc(F)c3c(c2)CCN3)n1.Cn1nccc1Nc1nccc(Cl)n1
InChIInChI=1S/C16H15FN6.C14H19BFNO2.C8H8ClN5/c1-23-14(4-7-20-23)22-16-19-6-3-13(21-16)11-8-10-2-5-18-15(10)12(17)9-11;1-13(2)14(3,4)19-15(18-13)10-7-9-5-6-17-12(9)11(16)8-10;1-14-7(3-5-11-14)13-8-10-4-2-6(9)12-8/h3-4,6-9,18H,2,5H2,1H3,(H,19,21,22);7-8,17H,5-6H2,1-4H3;2-5H,1H3,(H,10,12,13)
InChIKeyKACGCVADIATJMY-UHFFFAOYSA-N
MW783.10 g/mol
LogP6.43
Rot. Bonds6

About 4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;4-(7-fluoro-2,3-dihydro-1H-indol-5-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole

4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;4-(7-fluoro-2,3-dihydro-1H-indol-5-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole (PubChem CID 159074693) has the molecular formula C38H42BClF2N12O2 and a molecular weight of 783.10 g/mol. Its IUPAC name is 4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;4-(7-fluoro-2,3-dihydro-1H-indol-5-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;4-(7-fluoro-2,3-dihydro-1H-indol-5-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole
PubChem CID159074693
Molecular FormulaC38H42BClF2N12O2
Molecular Weight783.10 g/mol
Exact Mass782.33
IUPAC Name4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;4-(7-fluoro-2,3-dihydro-1H-indol-5-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole
SMILESCC1(C)OB(c2cc(F)c3c(c2)CCN3)OC1(C)C.Cn1nccc1Nc1nccc(-c2cc(F)c3c(c2)CCN3)n1.Cn1nccc1Nc1nccc(Cl)n1
InChIInChI=1S/C16H15FN6.C14H19BFNO2.C8H8ClN5/c1-23-14(4-7-20-23)22-16-19-6-3-13(21-16)11-8-10-2-5-18-15(10)12(17)9-11;1-13(2)14(3,4)19-15(18-13)10-7-9-5-6-17-12(9)11(16)8-10;1-14-7(3-5-11-14)13-8-10-4-2-6(9)12-8/h3-4,6-9,18H,2,5H2,1H3,(H,19,21,22);7-8,17H,5-6H2,1-4H3;2-5H,1H3,(H,10,12,13)
InChIKeyKACGCVADIATJMY-UHFFFAOYSA-N
XLogP6.43
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.10
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;4-(7-fluoro-2,3-dihydro-1H-indol-5-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole?
The IUPAC name of 4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;4-(7-fluoro-2,3-dihydro-1H-indol-5-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole (CID 159074693) is 4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;4-(7-fluoro-2,3-dihydro-1H-indol-5-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole.
What is the SMILES notation for 4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;4-(7-fluoro-2,3-dihydro-1H-indol-5-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole?
The canonical SMILES for 4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;4-(7-fluoro-2,3-dihydro-1H-indol-5-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole is CC1(C)OB(c2cc(F)c3c(c2)CCN3)OC1(C)C.Cn1nccc1Nc1nccc(-c2cc(F)c3c(c2)CCN3)n1.Cn1nccc1Nc1nccc(Cl)n1.
What is the InChIKey of 4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;4-(7-fluoro-2,3-dihydro-1H-indol-5-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole?
The InChIKey is KACGCVADIATJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6.C14H19BFNO2.C8H8ClN5/c1-23-14(4-7-20-23)22-16-19-6-3-13(21-16)11-8-10-2-5-18-15(10)12(17)9-11;1-13(2)14(3,4)19-15(18-13)10-7-9-5-6-17-12(9)11(16)8-10;1-14-7(3-5-11-14)13-8-10-4-2-6(9)12-8/h3-4,6-9,18H,2,5H2,1H3,(H,19,21,22);7-8,17H,5-6H2,1-4H3;2-5H,1H3,(H,10,12,13).
What are the key properties of 4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;4-(7-fluoro-2,3-dihydro-1H-indol-5-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole?
4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;4-(7-fluoro-2,3-dihydro-1H-indol-5-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole has a molecular weight of 783.10 g/mol, XLogP of 6.43, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;4-(7-fluoro-2,3-dihydro-1H-indol-5-yl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine;7-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole is sourced from PubChem (CID 159074693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).