3-amino-N-[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]-6-(5-fluoropyrimidin-4-yl)pyrazine-2-carboxamide

C21H24FN9O2 — CID 135182084

IUPAC3-amino-N-[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]-6-(5-fluoropyrimidin-4-yl)pyrazine-2-carboxamide
SMILESNc1ncc(-c2ncncc2F)nc1C(=O)Nc1ncccc1N1CCC(N)(CCO)CC1
InChIInChI=1S/C21H24FN9O2/c22-13-10-25-12-28-16(13)14-11-27-18(23)17(29-14)20(33)30-19-15(2-1-6-26-19)31-7-3-21(24,4-8-31)5-9-32/h1-2,6,10-12,32H,3-5,7-9,24H2,(H2,23,27)(H,26,30,33)
InChIKeyHEHBMMYGRKXLTI-UHFFFAOYSA-N
MW453.48 g/mol
LogP0.98
Rot. Bonds6

About 3-amino-N-[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]-6-(5-fluoropyrimidin-4-yl)pyrazine-2-carboxamide

3-amino-N-[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]-6-(5-fluoropyrimidin-4-yl)pyrazine-2-carboxamide (PubChem CID 135182084) has the molecular formula C21H24FN9O2 and a molecular weight of 453.48 g/mol. Its IUPAC name is 3-amino-N-[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]-6-(5-fluoropyrimidin-4-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]-6-(5-fluoropyrimidin-4-yl)pyrazine-2-carboxamide
PubChem CID135182084
Molecular FormulaC21H24FN9O2
Molecular Weight453.48 g/mol
Exact Mass453.20
IUPAC Name3-amino-N-[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]-6-(5-fluoropyrimidin-4-yl)pyrazine-2-carboxamide
SMILESNc1ncc(-c2ncncc2F)nc1C(=O)Nc1ncccc1N1CCC(N)(CCO)CC1
InChIInChI=1S/C21H24FN9O2/c22-13-10-25-12-28-16(13)14-11-27-18(23)17(29-14)20(33)30-19-15(2-1-6-26-19)31-7-3-21(24,4-8-31)5-9-32/h1-2,6,10-12,32H,3-5,7-9,24H2,(H2,23,27)(H,26,30,33)
InChIKeyHEHBMMYGRKXLTI-UHFFFAOYSA-N
XLogP0.98
TPSA169.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]-6-(5-fluoropyrimidin-4-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]-6-(5-fluoropyrimidin-4-yl)pyrazine-2-carboxamide (CID 135182084) is 3-amino-N-[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]-6-(5-fluoropyrimidin-4-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]-6-(5-fluoropyrimidin-4-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]-6-(5-fluoropyrimidin-4-yl)pyrazine-2-carboxamide is Nc1ncc(-c2ncncc2F)nc1C(=O)Nc1ncccc1N1CCC(N)(CCO)CC1.
What is the InChIKey of 3-amino-N-[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]-6-(5-fluoropyrimidin-4-yl)pyrazine-2-carboxamide?
The InChIKey is HEHBMMYGRKXLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN9O2/c22-13-10-25-12-28-16(13)14-11-27-18(23)17(29-14)20(33)30-19-15(2-1-6-26-19)31-7-3-21(24,4-8-31)5-9-32/h1-2,6,10-12,32H,3-5,7-9,24H2,(H2,23,27)(H,26,30,33).
What are the key properties of 3-amino-N-[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]-6-(5-fluoropyrimidin-4-yl)pyrazine-2-carboxamide?
3-amino-N-[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]-6-(5-fluoropyrimidin-4-yl)pyrazine-2-carboxamide has a molecular weight of 453.48 g/mol, XLogP of 0.98, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[4-amino-4-(2-hydroxyethyl)piperidin-1-yl]-2-pyridinyl]-6-(5-fluoropyrimidin-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 135182084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).