N-[(3S)-1-[2-cyclopropyl-1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]pyrrolidin-3-yl]prop-2-enamide

C28H36N6O3 — CID 168786776

IUPACN-[(3S)-1-[2-cyclopropyl-1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCN(C(CC2CC2)c2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)C1
InChIInChI=1S/C28H36N6O3/c1-4-25(35)31-23-12-13-33(16-23)24(14-19-6-7-19)21-10-8-20(9-11-21)18(3)30-27-29-15-22-17-37-28(36)34(5-2)26(22)32-27/h4,8-11,15,18-19,23-24H,1,5-7,12-14,16-17H2,2-3H3,(H,31,35)(H,29,30,32)/t18-,23-,24?/m0/s1
InChIKeyCEOZGTDTNZWFHG-VHXBAKGZSA-N
MW504.64 g/mol
LogP4.34
Rot. Bonds10

About N-[(3S)-1-[2-cyclopropyl-1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]pyrrolidin-3-yl]prop-2-enamide

N-[(3S)-1-[2-cyclopropyl-1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 168786776) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is N-[(3S)-1-[2-cyclopropyl-1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-cyclopropyl-1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]pyrrolidin-3-yl]prop-2-enamide
PubChem CID168786776
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC NameN-[(3S)-1-[2-cyclopropyl-1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCN(C(CC2CC2)c2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)C1
InChIInChI=1S/C28H36N6O3/c1-4-25(35)31-23-12-13-33(16-23)24(14-19-6-7-19)21-10-8-20(9-11-21)18(3)30-27-29-15-22-17-37-28(36)34(5-2)26(22)32-27/h4,8-11,15,18-19,23-24H,1,5-7,12-14,16-17H2,2-3H3,(H,31,35)(H,29,30,32)/t18-,23-,24?/m0/s1
InChIKeyCEOZGTDTNZWFHG-VHXBAKGZSA-N
XLogP4.34
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(3S)-1-[2-cyclopropyl-1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]pyrrolidin-3-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-cyclopropyl-1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3S)-1-[2-cyclopropyl-1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]pyrrolidin-3-yl]prop-2-enamide (CID 168786776) is N-[(3S)-1-[2-cyclopropyl-1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S)-1-[2-cyclopropyl-1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3S)-1-[2-cyclopropyl-1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCN(C(CC2CC2)c2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)C1.
What is the InChIKey of N-[(3S)-1-[2-cyclopropyl-1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is CEOZGTDTNZWFHG-VHXBAKGZSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-4-25(35)31-23-12-13-33(16-23)24(14-19-6-7-19)21-10-8-20(9-11-21)18(3)30-27-29-15-22-17-37-28(36)34(5-2)26(22)32-27/h4,8-11,15,18-19,23-24H,1,5-7,12-14,16-17H2,2-3H3,(H,31,35)(H,29,30,32)/t18-,23-,24?/m0/s1.
What are the key properties of N-[(3S)-1-[2-cyclopropyl-1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]pyrrolidin-3-yl]prop-2-enamide?
N-[(3S)-1-[2-cyclopropyl-1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 504.64 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-cyclopropyl-1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 168786776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).