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

C28H32N10O2 — CID 118873349

IUPAC3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(N4CCOCC4)nc4ccccc34)cnc2N)CC1
InChIInChI=1S/C28H32N10O2/c1-28(30)8-11-37(12-9-28)21-7-4-10-31-25(21)36-26(39)23-24(29)32-17-20(33-23)22-18-5-2-3-6-19(18)34-27(35-22)38-13-15-40-16-14-38/h2-7,10,17H,8-9,11-16,30H2,1H3,(H2,29,32)(H,31,36,39)
InChIKeyOWWZQKFMHXISPG-UHFFFAOYSA-N
MW540.63 g/mol
LogP2.47
Rot. Bonds5

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

3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide (PubChem CID 118873349) has the molecular formula C28H32N10O2 and a molecular weight of 540.63 g/mol. Its IUPAC name is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide
PubChem CID118873349
Molecular FormulaC28H32N10O2
Molecular Weight540.63 g/mol
Exact Mass540.27
IUPAC Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(N4CCOCC4)nc4ccccc34)cnc2N)CC1
InChIInChI=1S/C28H32N10O2/c1-28(30)8-11-37(12-9-28)21-7-4-10-31-25(21)36-26(39)23-24(29)32-17-20(33-23)22-18-5-2-3-6-19(18)34-27(35-22)38-13-15-40-16-14-38/h2-7,10,17H,8-9,11-16,30H2,1H3,(H2,29,32)(H,31,36,39)
InChIKeyOWWZQKFMHXISPG-UHFFFAOYSA-N
XLogP2.47
TPSA161.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 52.47
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-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide (CID 118873349) is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide is CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(N4CCOCC4)nc4ccccc34)cnc2N)CC1.
What is the InChIKey of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide?
The InChIKey is OWWZQKFMHXISPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N10O2/c1-28(30)8-11-37(12-9-28)21-7-4-10-31-25(21)36-26(39)23-24(29)32-17-20(33-23)22-18-5-2-3-6-19(18)34-27(35-22)38-13-15-40-16-14-38/h2-7,10,17H,8-9,11-16,30H2,1H3,(H2,29,32)(H,31,36,39).
What are the key properties of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide?
3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide has a molecular weight of 540.63 g/mol, XLogP of 2.47, 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-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 118873349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).