3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide

C27H29FN10O2 — CID 118873315

IUPAC3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide
SMILESNc1ncc(-c2nc(N3CCOCC3)nc3ccc(F)cc23)nc1C(=O)Nc1ncccc1N1CCC(N)CC1
InChIInChI=1S/C27H29FN10O2/c28-16-3-4-19-18(14-16)22(35-27(34-19)38-10-12-40-13-11-38)20-15-32-24(30)23(33-20)26(39)36-25-21(2-1-7-31-25)37-8-5-17(29)6-9-37/h1-4,7,14-15,17H,5-6,8-13,29H2,(H2,30,32)(H,31,36,39)
InChIKeyDFHNPLPBHYMUAW-UHFFFAOYSA-N
MW544.60 g/mol
LogP2.22
Rot. Bonds5

About 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide

3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide (PubChem CID 118873315) has the molecular formula C27H29FN10O2 and a molecular weight of 544.60 g/mol. Its IUPAC name is 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide
PubChem CID118873315
Molecular FormulaC27H29FN10O2
Molecular Weight544.60 g/mol
Exact Mass544.25
IUPAC Name3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide
SMILESNc1ncc(-c2nc(N3CCOCC3)nc3ccc(F)cc23)nc1C(=O)Nc1ncccc1N1CCC(N)CC1
InChIInChI=1S/C27H29FN10O2/c28-16-3-4-19-18(14-16)22(35-27(34-19)38-10-12-40-13-11-38)20-15-32-24(30)23(33-20)26(39)36-25-21(2-1-7-31-25)37-8-5-17(29)6-9-37/h1-4,7,14-15,17H,5-6,8-13,29H2,(H2,30,32)(H,31,36,39)
InChIKeyDFHNPLPBHYMUAW-UHFFFAOYSA-N
XLogP2.22
TPSA161.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide (CID 118873315) is 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide is Nc1ncc(-c2nc(N3CCOCC3)nc3ccc(F)cc23)nc1C(=O)Nc1ncccc1N1CCC(N)CC1.
What is the InChIKey of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide?
The InChIKey is DFHNPLPBHYMUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN10O2/c28-16-3-4-19-18(14-16)22(35-27(34-19)38-10-12-40-13-11-38)20-15-32-24(30)23(33-20)26(39)36-25-21(2-1-7-31-25)37-8-5-17(29)6-9-37/h1-4,7,14-15,17H,5-6,8-13,29H2,(H2,30,32)(H,31,36,39).
What are the key properties of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide?
3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide has a molecular weight of 544.60 g/mol, XLogP of 2.22, 5 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-(6-fluoro-2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 118873315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).