2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide

C31H28N8O4 — CID 118003526

IUPAC2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nc2cccnn12)c1nc2cccc(C#CCNC(=O)[C@H]3CCCO3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H28N8O4/c1-19(35-30(41)26-27(32)37-24-15-7-17-34-39(24)26)28-36-22-13-5-9-20(10-6-16-33-29(40)23-14-8-18-43-23)25(22)31(42)38(28)21-11-3-2-4-12-21/h2-5,7,9,11-13,15,17,19,23H,8,14,16,18,32H2,1H3,(H,33,40)(H,35,41)/t19-,23+/m0/s1
InChIKeyNDWQFZQOXSSRPA-WMZHIEFXSA-N
MW576.62 g/mol
LogP2.15
Rot. Bonds6

About 2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide

2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 118003526) has the molecular formula C31H28N8O4 and a molecular weight of 576.62 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID118003526
Molecular FormulaC31H28N8O4
Molecular Weight576.62 g/mol
Exact Mass576.22
IUPAC Name2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nc2cccnn12)c1nc2cccc(C#CCNC(=O)[C@H]3CCCO3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H28N8O4/c1-19(35-30(41)26-27(32)37-24-15-7-17-34-39(24)26)28-36-22-13-5-9-20(10-6-16-33-29(40)23-14-8-18-43-23)25(22)31(42)38(28)21-11-3-2-4-12-21/h2-5,7,9,11-13,15,17,19,23H,8,14,16,18,32H2,1H3,(H,33,40)(H,35,41)/t19-,23+/m0/s1
InChIKeyNDWQFZQOXSSRPA-WMZHIEFXSA-N
XLogP2.15
TPSA158.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.62
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 118003526) is 2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide is C[C@H](NC(=O)c1c(N)nc2cccnn12)c1nc2cccc(C#CCNC(=O)[C@H]3CCCO3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is NDWQFZQOXSSRPA-WMZHIEFXSA-N. The full InChI is InChI=1S/C31H28N8O4/c1-19(35-30(41)26-27(32)37-24-15-7-17-34-39(24)26)28-36-22-13-5-9-20(10-6-16-33-29(40)23-14-8-18-43-23)25(22)31(42)38(28)21-11-3-2-4-12-21/h2-5,7,9,11-13,15,17,19,23H,8,14,16,18,32H2,1H3,(H,33,40)(H,35,41)/t19-,23+/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?
2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 576.62 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 118003526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).