N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide

C26H25FN8O2 — CID 20817370

IUPACN-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide
SMILESCOc1cc(-c2nn(C3CCNCC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C26H25FN8O2/c1-37-21-12-14(2-4-19(21)33-26(36)20-11-15-10-16(27)3-5-18(15)32-20)23-22-24(28)30-13-31-25(22)35(34-23)17-6-8-29-9-7-17/h2-5,10-13,17,29,32H,6-9H2,1H3,(H,33,36)(H2,28,30,31)
InChIKeyIBUQMKACHLTZKH-UHFFFAOYSA-N
MW500.54 g/mol
LogP3.88
Rot. Bonds5

About N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide

N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide (PubChem CID 20817370) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide
PubChem CID20817370
Molecular FormulaC26H25FN8O2
Molecular Weight500.54 g/mol
Exact Mass500.21
IUPAC NameN-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide
SMILESCOc1cc(-c2nn(C3CCNCC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C26H25FN8O2/c1-37-21-12-14(2-4-19(21)33-26(36)20-11-15-10-16(27)3-5-18(15)32-20)23-22-24(28)30-13-31-25(22)35(34-23)17-6-8-29-9-7-17/h2-5,10-13,17,29,32H,6-9H2,1H3,(H,33,36)(H2,28,30,31)
InChIKeyIBUQMKACHLTZKH-UHFFFAOYSA-N
XLogP3.88
TPSA135.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide?
The IUPAC name of N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide (CID 20817370) is N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide is COc1cc(-c2nn(C3CCNCC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(F)ccc2[nH]1.
What is the InChIKey of N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide?
The InChIKey is IBUQMKACHLTZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O2/c1-37-21-12-14(2-4-19(21)33-26(36)20-11-15-10-16(27)3-5-18(15)32-20)23-22-24(28)30-13-31-25(22)35(34-23)17-6-8-29-9-7-17/h2-5,10-13,17,29,32H,6-9H2,1H3,(H,33,36)(H2,28,30,31).
What are the key properties of N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide?
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide has a molecular weight of 500.54 g/mol, XLogP of 3.88, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 20817370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).