3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-morpholin-4-ylisoquinolin-1-yl)pyrazine-2-carboxamide

C29H33N9O2 — CID 118873198

IUPAC3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-morpholin-4-ylisoquinolin-1-yl)pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(N4CCOCC4)cc4ccccc34)cnc2N)CC1
InChIInChI=1S/C29H33N9O2/c1-29(31)8-11-37(12-9-29)22-7-4-10-32-27(22)36-28(39)25-26(30)33-18-21(34-25)24-20-6-3-2-5-19(20)17-23(35-24)38-13-15-40-16-14-38/h2-7,10,17-18H,8-9,11-16,31H2,1H3,(H2,30,33)(H,32,36,39)
InChIKeyDWUYMGRQDSNZNZ-UHFFFAOYSA-N
MW539.64 g/mol
LogP3.08
Rot. Bonds5

About 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-morpholin-4-ylisoquinolin-1-yl)pyrazine-2-carboxamide

3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-morpholin-4-ylisoquinolin-1-yl)pyrazine-2-carboxamide (PubChem CID 118873198) has the molecular formula C29H33N9O2 and a molecular weight of 539.64 g/mol. Its IUPAC name is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-morpholin-4-ylisoquinolin-1-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-morpholin-4-ylisoquinolin-1-yl)pyrazine-2-carboxamide
PubChem CID118873198
Molecular FormulaC29H33N9O2
Molecular Weight539.64 g/mol
Exact Mass539.28
IUPAC Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-morpholin-4-ylisoquinolin-1-yl)pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(N4CCOCC4)cc4ccccc34)cnc2N)CC1
InChIInChI=1S/C29H33N9O2/c1-29(31)8-11-37(12-9-29)22-7-4-10-32-27(22)36-28(39)25-26(30)33-18-21(34-25)24-20-6-3-2-5-19(20)17-23(35-24)38-13-15-40-16-14-38/h2-7,10,17-18H,8-9,11-16,31H2,1H3,(H2,30,33)(H,32,36,39)
InChIKeyDWUYMGRQDSNZNZ-UHFFFAOYSA-N
XLogP3.08
TPSA148.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-morpholin-4-ylisoquinolin-1-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-morpholin-4-ylisoquinolin-1-yl)pyrazine-2-carboxamide (CID 118873198) is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-morpholin-4-ylisoquinolin-1-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-morpholin-4-ylisoquinolin-1-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-morpholin-4-ylisoquinolin-1-yl)pyrazine-2-carboxamide is CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(N4CCOCC4)cc4ccccc34)cnc2N)CC1.
What is the InChIKey of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-morpholin-4-ylisoquinolin-1-yl)pyrazine-2-carboxamide?
The InChIKey is DWUYMGRQDSNZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O2/c1-29(31)8-11-37(12-9-29)22-7-4-10-32-27(22)36-28(39)25-26(30)33-18-21(34-25)24-20-6-3-2-5-19(20)17-23(35-24)38-13-15-40-16-14-38/h2-7,10,17-18H,8-9,11-16,31H2,1H3,(H2,30,33)(H,32,36,39).
What are the key properties of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-morpholin-4-ylisoquinolin-1-yl)pyrazine-2-carboxamide?
3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-morpholin-4-ylisoquinolin-1-yl)pyrazine-2-carboxamide has a molecular weight of 539.64 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-morpholin-4-ylisoquinolin-1-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 118873198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).