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

C23H25N9O3 — CID 118873345

IUPAC3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(3-cyano-4-methoxy-2-pyridinyl)pyrazine-2-carboxamide
SMILESCOc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(N)(CO)CC3)n2)c1C#N
InChIInChI=1S/C23H25N9O3/c1-35-17-4-8-27-18(14(17)11-24)15-12-29-20(25)19(30-15)22(34)31-21-16(3-2-7-28-21)32-9-5-23(26,13-33)6-10-32/h2-4,7-8,12,33H,5-6,9-10,13,26H2,1H3,(H2,25,29)(H,28,31,34)
InChIKeyYHFWETXESAFRRE-UHFFFAOYSA-N
MW475.51 g/mol
LogP0.94
Rot. Bonds6

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

3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(3-cyano-4-methoxy-2-pyridinyl)pyrazine-2-carboxamide (PubChem CID 118873345) has the molecular formula C23H25N9O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(3-cyano-4-methoxy-2-pyridinyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(3-cyano-4-methoxy-2-pyridinyl)pyrazine-2-carboxamide
PubChem CID118873345
Molecular FormulaC23H25N9O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(3-cyano-4-methoxy-2-pyridinyl)pyrazine-2-carboxamide
SMILESCOc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(N)(CO)CC3)n2)c1C#N
InChIInChI=1S/C23H25N9O3/c1-35-17-4-8-27-18(14(17)11-24)15-12-29-20(25)19(30-15)22(34)31-21-16(3-2-7-28-21)32-9-5-23(26,13-33)6-10-32/h2-4,7-8,12,33H,5-6,9-10,13,26H2,1H3,(H2,25,29)(H,28,31,34)
InChIKeyYHFWETXESAFRRE-UHFFFAOYSA-N
XLogP0.94
TPSA189.19 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 50.94
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-(3-cyano-4-methoxy-2-pyridinyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(3-cyano-4-methoxy-2-pyridinyl)pyrazine-2-carboxamide (CID 118873345) is 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(3-cyano-4-methoxy-2-pyridinyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(3-cyano-4-methoxy-2-pyridinyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(3-cyano-4-methoxy-2-pyridinyl)pyrazine-2-carboxamide is COc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(N)(CO)CC3)n2)c1C#N.
What is the InChIKey of 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(3-cyano-4-methoxy-2-pyridinyl)pyrazine-2-carboxamide?
The InChIKey is YHFWETXESAFRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O3/c1-35-17-4-8-27-18(14(17)11-24)15-12-29-20(25)19(30-15)22(34)31-21-16(3-2-7-28-21)32-9-5-23(26,13-33)6-10-32/h2-4,7-8,12,33H,5-6,9-10,13,26H2,1H3,(H2,25,29)(H,28,31,34).
What are the key properties of 3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(3-cyano-4-methoxy-2-pyridinyl)pyrazine-2-carboxamide?
3-amino-N-[3-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]-6-(3-cyano-4-methoxy-2-pyridinyl)pyrazine-2-carboxamide has a molecular weight of 475.51 g/mol, XLogP of 0.94, 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-(3-cyano-4-methoxy-2-pyridinyl)pyrazine-2-carboxamide is sourced from PubChem (CID 118873345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).