3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-[2-ethoxyethyl(methyl)amino]-7-fluoroquinazolin-4-yl]pyrazine-2-carboxamide

C28H33FN10O2 — CID 139333445

IUPAC3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-[2-ethoxyethyl(methyl)amino]-7-fluoroquinazolin-4-yl]pyrazine-2-carboxamide
SMILESCCOCCN(C)c1nc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(N)CC3)n2)c2ccc(F)cc2n1
InChIInChI=1S/C28H33FN10O2/c1-3-41-14-13-38(2)28-35-20-15-17(29)6-7-19(20)23(36-28)21-16-33-25(31)24(34-21)27(40)37-26-22(5-4-10-32-26)39-11-8-18(30)9-12-39/h4-7,10,15-16,18H,3,8-9,11-14,30H2,1-2H3,(H2,31,33)(H,32,37,40)
InChIKeyURAJKDGIZLVRJO-UHFFFAOYSA-N
MW560.64 g/mol
LogP2.86
Rot. Bonds9

About 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-[2-ethoxyethyl(methyl)amino]-7-fluoroquinazolin-4-yl]pyrazine-2-carboxamide

3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-[2-ethoxyethyl(methyl)amino]-7-fluoroquinazolin-4-yl]pyrazine-2-carboxamide (PubChem CID 139333445) has the molecular formula C28H33FN10O2 and a molecular weight of 560.64 g/mol. Its IUPAC name is 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-[2-ethoxyethyl(methyl)amino]-7-fluoroquinazolin-4-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-[2-ethoxyethyl(methyl)amino]-7-fluoroquinazolin-4-yl]pyrazine-2-carboxamide
PubChem CID139333445
Molecular FormulaC28H33FN10O2
Molecular Weight560.64 g/mol
Exact Mass560.28
IUPAC Name3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-[2-ethoxyethyl(methyl)amino]-7-fluoroquinazolin-4-yl]pyrazine-2-carboxamide
SMILESCCOCCN(C)c1nc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(N)CC3)n2)c2ccc(F)cc2n1
InChIInChI=1S/C28H33FN10O2/c1-3-41-14-13-38(2)28-35-20-15-17(29)6-7-19(20)23(36-28)21-16-33-25(31)24(34-21)27(40)37-26-22(5-4-10-32-26)39-11-8-18(30)9-12-39/h4-7,10,15-16,18H,3,8-9,11-14,30H2,1-2H3,(H2,31,33)(H,32,37,40)
InChIKeyURAJKDGIZLVRJO-UHFFFAOYSA-N
XLogP2.86
TPSA161.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-[2-ethoxyethyl(methyl)amino]-7-fluoroquinazolin-4-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-[2-ethoxyethyl(methyl)amino]-7-fluoroquinazolin-4-yl]pyrazine-2-carboxamide (CID 139333445) is 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-[2-ethoxyethyl(methyl)amino]-7-fluoroquinazolin-4-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-[2-ethoxyethyl(methyl)amino]-7-fluoroquinazolin-4-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-[2-ethoxyethyl(methyl)amino]-7-fluoroquinazolin-4-yl]pyrazine-2-carboxamide is CCOCCN(C)c1nc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(N)CC3)n2)c2ccc(F)cc2n1.
What is the InChIKey of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-[2-ethoxyethyl(methyl)amino]-7-fluoroquinazolin-4-yl]pyrazine-2-carboxamide?
The InChIKey is URAJKDGIZLVRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN10O2/c1-3-41-14-13-38(2)28-35-20-15-17(29)6-7-19(20)23(36-28)21-16-33-25(31)24(34-21)27(40)37-26-22(5-4-10-32-26)39-11-8-18(30)9-12-39/h4-7,10,15-16,18H,3,8-9,11-14,30H2,1-2H3,(H2,31,33)(H,32,37,40).
What are the key properties of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-[2-ethoxyethyl(methyl)amino]-7-fluoroquinazolin-4-yl]pyrazine-2-carboxamide?
3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-[2-ethoxyethyl(methyl)amino]-7-fluoroquinazolin-4-yl]pyrazine-2-carboxamide has a molecular weight of 560.64 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-[2-ethoxyethyl(methyl)amino]-7-fluoroquinazolin-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 139333445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).