3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-thieno[2,3-d]pyrimidin-4-ylpyrazine-2-carboxamide

C21H21N9OS — CID 118875852

IUPAC3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-thieno[2,3-d]pyrimidin-4-ylpyrazine-2-carboxamide
SMILESNc1ncc(-c2ncnc3sccc23)nc1C(=O)Nc1ncccc1N1CCC(N)CC1
InChIInChI=1S/C21H21N9OS/c22-12-3-7-30(8-4-12)15-2-1-6-24-19(15)29-20(31)17-18(23)25-10-14(28-17)16-13-5-9-32-21(13)27-11-26-16/h1-2,5-6,9-12H,3-4,7-8,22H2,(H2,23,25)(H,24,29,31)
InChIKeyQFVOPUFBADFYEL-UHFFFAOYSA-N
MW447.53 g/mol
LogP2.31
Rot. Bonds4

About 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-thieno[2,3-d]pyrimidin-4-ylpyrazine-2-carboxamide

3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-thieno[2,3-d]pyrimidin-4-ylpyrazine-2-carboxamide (PubChem CID 118875852) has the molecular formula C21H21N9OS and a molecular weight of 447.53 g/mol. Its IUPAC name is 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-thieno[2,3-d]pyrimidin-4-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-thieno[2,3-d]pyrimidin-4-ylpyrazine-2-carboxamide
PubChem CID118875852
Molecular FormulaC21H21N9OS
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Name3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-thieno[2,3-d]pyrimidin-4-ylpyrazine-2-carboxamide
SMILESNc1ncc(-c2ncnc3sccc23)nc1C(=O)Nc1ncccc1N1CCC(N)CC1
InChIInChI=1S/C21H21N9OS/c22-12-3-7-30(8-4-12)15-2-1-6-24-19(15)29-20(31)17-18(23)25-10-14(28-17)16-13-5-9-32-21(13)27-11-26-16/h1-2,5-6,9-12H,3-4,7-8,22H2,(H2,23,25)(H,24,29,31)
InChIKeyQFVOPUFBADFYEL-UHFFFAOYSA-N
XLogP2.31
TPSA148.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.31
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-aminopiperidin-1-yl)-2-pyridinyl]-6-thieno[2,3-d]pyrimidin-4-ylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-thieno[2,3-d]pyrimidin-4-ylpyrazine-2-carboxamide (CID 118875852) is 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-thieno[2,3-d]pyrimidin-4-ylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-thieno[2,3-d]pyrimidin-4-ylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-thieno[2,3-d]pyrimidin-4-ylpyrazine-2-carboxamide is Nc1ncc(-c2ncnc3sccc23)nc1C(=O)Nc1ncccc1N1CCC(N)CC1.
What is the InChIKey of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-thieno[2,3-d]pyrimidin-4-ylpyrazine-2-carboxamide?
The InChIKey is QFVOPUFBADFYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9OS/c22-12-3-7-30(8-4-12)15-2-1-6-24-19(15)29-20(31)17-18(23)25-10-14(28-17)16-13-5-9-32-21(13)27-11-26-16/h1-2,5-6,9-12H,3-4,7-8,22H2,(H2,23,25)(H,24,29,31).
What are the key properties of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-thieno[2,3-d]pyrimidin-4-ylpyrazine-2-carboxamide?
3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-thieno[2,3-d]pyrimidin-4-ylpyrazine-2-carboxamide has a molecular weight of 447.53 g/mol, XLogP of 2.31, 4 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-aminopiperidin-1-yl)-2-pyridinyl]-6-thieno[2,3-d]pyrimidin-4-ylpyrazine-2-carboxamide is sourced from PubChem (CID 118875852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).