4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H27F3N8O3 — CID 71222603

IUPAC4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCCC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H27F3N8O3/c1-41-12-9-21(39)37-11-2-3-19(14-37)38-25-22(24(31)33-15-34-25)23(36-38)16-4-6-17(7-5-16)26(40)35-20-13-18(8-10-32-20)27(28,29)30/h4-8,10,13,15,19H,2-3,9,11-12,14H2,1H3,(H2,31,33,34)(H,32,35,40)/t19-/m1/s1
InChIKeyMJTUPUWNJAFYBH-LJQANCHMSA-N
MW568.56 g/mol
LogP3.94
Rot. Bonds7

About 4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71222603) has the molecular formula C27H27F3N8O3 and a molecular weight of 568.56 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71222603
Molecular FormulaC27H27F3N8O3
Molecular Weight568.56 g/mol
Exact Mass568.22
IUPAC Name4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCCC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H27F3N8O3/c1-41-12-9-21(39)37-11-2-3-19(14-37)38-25-22(24(31)33-15-34-25)23(36-38)16-4-6-17(7-5-16)26(40)35-20-13-18(8-10-32-20)27(28,29)30/h4-8,10,13,15,19H,2-3,9,11-12,14H2,1H3,(H2,31,33,34)(H,32,35,40)/t19-/m1/s1
InChIKeyMJTUPUWNJAFYBH-LJQANCHMSA-N
XLogP3.94
TPSA141.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.56
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71222603) is 4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COCCC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is MJTUPUWNJAFYBH-LJQANCHMSA-N. The full InChI is InChI=1S/C27H27F3N8O3/c1-41-12-9-21(39)37-11-2-3-19(14-37)38-25-22(24(31)33-15-34-25)23(36-38)16-4-6-17(7-5-16)26(40)35-20-13-18(8-10-32-20)27(28,29)30/h4-8,10,13,15,19H,2-3,9,11-12,14H2,1H3,(H2,31,33,34)(H,32,35,40)/t19-/m1/s1.
What are the key properties of 4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 568.56 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71222603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).