7-(2-butyl-1,3-dioxolan-2-yl)-3-(4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole;1-cyclopentylazetidine;ethane

C32H51ClN6O3 — CID 178104960

IUPAC7-(2-butyl-1,3-dioxolan-2-yl)-3-(4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole;1-cyclopentylazetidine;ethane
SMILESC1CCC(N2CCC2)C1.CC.CC.CCCCC1(C2CCCc3c(-c4nc(Cl)c5c(C)[nH]nc5n4)noc32)OCCO1
InChIInChI=1S/C20H24ClN5O3.C8H15N.2C2H6/c1-3-4-8-20(27-9-10-28-20)13-7-5-6-12-15(26-29-16(12)13)19-22-17(21)14-11(2)24-25-18(14)23-19;1-2-5-8(4-1)9-6-3-7-9;2*1-2/h13H,3-10H2,1-2H3,(H,22,23,24,25);8H,1-7H2;2*1-2H3
InChIKeyQOYLZXBMAVIBSW-UHFFFAOYSA-N
MW603.25 g/mol
LogP8.01
Rot. Bonds6

About 7-(2-butyl-1,3-dioxolan-2-yl)-3-(4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole;1-cyclopentylazetidine;ethane

7-(2-butyl-1,3-dioxolan-2-yl)-3-(4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole;1-cyclopentylazetidine;ethane (PubChem CID 178104960) has the molecular formula C32H51ClN6O3 and a molecular weight of 603.25 g/mol. Its IUPAC name is 7-(2-butyl-1,3-dioxolan-2-yl)-3-(4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole;1-cyclopentylazetidine;ethane.

Molecular Properties

Compound Name7-(2-butyl-1,3-dioxolan-2-yl)-3-(4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole;1-cyclopentylazetidine;ethane
PubChem CID178104960
Molecular FormulaC32H51ClN6O3
Molecular Weight603.25 g/mol
Exact Mass602.37
IUPAC Name7-(2-butyl-1,3-dioxolan-2-yl)-3-(4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole;1-cyclopentylazetidine;ethane
SMILESC1CCC(N2CCC2)C1.CC.CC.CCCCC1(C2CCCc3c(-c4nc(Cl)c5c(C)[nH]nc5n4)noc32)OCCO1
InChIInChI=1S/C20H24ClN5O3.C8H15N.2C2H6/c1-3-4-8-20(27-9-10-28-20)13-7-5-6-12-15(26-29-16(12)13)19-22-17(21)14-11(2)24-25-18(14)23-19;1-2-5-8(4-1)9-6-3-7-9;2*1-2/h13H,3-10H2,1-2H3,(H,22,23,24,25);8H,1-7H2;2*1-2H3
InChIKeyQOYLZXBMAVIBSW-UHFFFAOYSA-N
XLogP8.01
TPSA102.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.25
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-(2-butyl-1,3-dioxolan-2-yl)-3-(4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole;1-cyclopentylazetidine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-butyl-1,3-dioxolan-2-yl)-3-(4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole;1-cyclopentylazetidine;ethane?
The IUPAC name of 7-(2-butyl-1,3-dioxolan-2-yl)-3-(4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole;1-cyclopentylazetidine;ethane (CID 178104960) is 7-(2-butyl-1,3-dioxolan-2-yl)-3-(4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole;1-cyclopentylazetidine;ethane.
What is the SMILES notation for 7-(2-butyl-1,3-dioxolan-2-yl)-3-(4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole;1-cyclopentylazetidine;ethane?
The canonical SMILES for 7-(2-butyl-1,3-dioxolan-2-yl)-3-(4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole;1-cyclopentylazetidine;ethane is C1CCC(N2CCC2)C1.CC.CC.CCCCC1(C2CCCc3c(-c4nc(Cl)c5c(C)[nH]nc5n4)noc32)OCCO1.
What is the InChIKey of 7-(2-butyl-1,3-dioxolan-2-yl)-3-(4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole;1-cyclopentylazetidine;ethane?
The InChIKey is QOYLZXBMAVIBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O3.C8H15N.2C2H6/c1-3-4-8-20(27-9-10-28-20)13-7-5-6-12-15(26-29-16(12)13)19-22-17(21)14-11(2)24-25-18(14)23-19;1-2-5-8(4-1)9-6-3-7-9;2*1-2/h13H,3-10H2,1-2H3,(H,22,23,24,25);8H,1-7H2;2*1-2H3.
What are the key properties of 7-(2-butyl-1,3-dioxolan-2-yl)-3-(4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole;1-cyclopentylazetidine;ethane?
7-(2-butyl-1,3-dioxolan-2-yl)-3-(4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole;1-cyclopentylazetidine;ethane has a molecular weight of 603.25 g/mol, XLogP of 8.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-butyl-1,3-dioxolan-2-yl)-3-(4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole;1-cyclopentylazetidine;ethane is sourced from PubChem (CID 178104960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).