N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C28H30N8O2 — CID 22347232

IUPACN-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCN1CCC(CC1)N2C3=NC=NC(=C3C(=N2)C4=CC(=C(C=C4)NC(=O)C5=CC6=CC=CC=C6N5C)OC)N
InChIInChI=1S/C28H30N8O2/c1-34-12-10-19(11-13-34)36-27-24(26(29)30-16-31-27)25(33-36)18-8-9-20(23(15-18)38-3)32-28(37)22-14-17-6-4-5-7-21(17)35(22)2/h4-9,14-16,19H,10-13H2,1-3H3,(H,32,37)(H2,29,30,31)
InChIKeySNVODMZAAZTLEV-UHFFFAOYSA-N
MW510.60 g/mol
LogP3.20
Rot. Bonds5

About N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 22347232) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
PubChem CID22347232
Molecular FormulaC28H30N8O2
Molecular Weight510.60 g/mol
Exact Mass510.25
IUPAC NameN-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCN1CCC(CC1)N2C3=NC=NC(=C3C(=N2)C4=CC(=C(C=C4)NC(=O)C5=CC6=CC=CC=C6N5C)OC)N
InChIInChI=1S/C28H30N8O2/c1-34-12-10-19(11-13-34)36-27-24(26(29)30-16-31-27)25(33-36)18-8-9-20(23(15-18)38-3)32-28(37)22-14-17-6-4-5-7-21(17)35(22)2/h4-9,14-16,19H,10-13H2,1-3H3,(H,32,37)(H2,29,30,31)
InChIKeySNVODMZAAZTLEV-UHFFFAOYSA-N
XLogP3.20
TPSA116.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity825

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 22347232) is N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is CN1CCC(CC1)N2C3=NC=NC(=C3C(=N2)C4=CC(=C(C=C4)NC(=O)C5=CC6=CC=CC=C6N5C)OC)N.
What is the InChIKey of N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The InChIKey is SNVODMZAAZTLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-34-12-10-19(11-13-34)36-27-24(26(29)30-16-31-27)25(33-36)18-8-9-20(23(15-18)38-3)32-28(37)22-14-17-6-4-5-7-21(17)35(22)2/h4-9,14-16,19H,10-13H2,1-3H3,(H,32,37)(H2,29,30,31).
What are the key properties of N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 510.60 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 22347232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).