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

C29H33N9O3 — CID 118873277

IUPAC3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(1-morpholin-4-ylisoquinolin-3-yl)pyrazine-2-carboxamide
SMILESNc1ncc(-c2cc3ccccc3c(N3CCOCC3)n2)nc1C(=O)Nc1ncccc1N1CCC(N)(CO)CC1
InChIInChI=1S/C29H33N9O3/c30-25-24(28(40)36-26-23(6-3-9-32-26)37-10-7-29(31,18-39)8-11-37)34-22(17-33-25)21-16-19-4-1-2-5-20(19)27(35-21)38-12-14-41-15-13-38/h1-6,9,16-17,39H,7-8,10-15,18,31H2,(H2,30,33)(H,32,36,40)
InChIKeyCDJHHHAMGANBEP-UHFFFAOYSA-N
MW555.64 g/mol
LogP2.05
Rot. Bonds6

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

3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(1-morpholin-4-ylisoquinolin-3-yl)pyrazine-2-carboxamide (PubChem CID 118873277) has the molecular formula C29H33N9O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(1-morpholin-4-ylisoquinolin-3-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(1-morpholin-4-ylisoquinolin-3-yl)pyrazine-2-carboxamide
PubChem CID118873277
Molecular FormulaC29H33N9O3
Molecular Weight555.64 g/mol
Exact Mass555.27
IUPAC Name3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(1-morpholin-4-ylisoquinolin-3-yl)pyrazine-2-carboxamide
SMILESNc1ncc(-c2cc3ccccc3c(N3CCOCC3)n2)nc1C(=O)Nc1ncccc1N1CCC(N)(CO)CC1
InChIInChI=1S/C29H33N9O3/c30-25-24(28(40)36-26-23(6-3-9-32-26)37-10-7-29(31,18-39)8-11-37)34-22(17-33-25)21-16-19-4-1-2-5-20(19)27(35-21)38-12-14-41-15-13-38/h1-6,9,16-17,39H,7-8,10-15,18,31H2,(H2,30,33)(H,32,36,40)
InChIKeyCDJHHHAMGANBEP-UHFFFAOYSA-N
XLogP2.05
TPSA168.64 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(1-morpholin-4-ylisoquinolin-3-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(1-morpholin-4-ylisoquinolin-3-yl)pyrazine-2-carboxamide (CID 118873277) is 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(1-morpholin-4-ylisoquinolin-3-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(1-morpholin-4-ylisoquinolin-3-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(1-morpholin-4-ylisoquinolin-3-yl)pyrazine-2-carboxamide is Nc1ncc(-c2cc3ccccc3c(N3CCOCC3)n2)nc1C(=O)Nc1ncccc1N1CCC(N)(CO)CC1.
What is the InChIKey of 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(1-morpholin-4-ylisoquinolin-3-yl)pyrazine-2-carboxamide?
The InChIKey is CDJHHHAMGANBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O3/c30-25-24(28(40)36-26-23(6-3-9-32-26)37-10-7-29(31,18-39)8-11-37)34-22(17-33-25)21-16-19-4-1-2-5-20(19)27(35-21)38-12-14-41-15-13-38/h1-6,9,16-17,39H,7-8,10-15,18,31H2,(H2,30,33)(H,32,36,40).
What are the key properties of 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(1-morpholin-4-ylisoquinolin-3-yl)pyrazine-2-carboxamide?
3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(1-morpholin-4-ylisoquinolin-3-yl)pyrazine-2-carboxamide has a molecular weight of 555.64 g/mol, XLogP of 2.05, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(1-morpholin-4-ylisoquinolin-3-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 118873277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).