1-[7-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one

About 1-[7-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one

1-[7-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one (PubChem CID 151897254) has the molecular formula C21H22ClN5O4 and a molecular weight of 443.89 g/mol. Its IUPAC name is 1-[7-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name	1-[7-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one
PubChem CID	151897254
Molecular Formula	C21H22ClN5O4
Molecular Weight	443.89 g/mol
Exact Mass	443.14
IUPAC Name	1-[7-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one
SMILES	C=CC(=O)N1CCOc2cc(C(=O)N3CC[C@@H](Nc4ncc(Cl)c(OC)n4)C3)ccc21
InChI	InChI=1S/C21H22ClN5O4/c1-3-18(28)27-8-9-31-17-10-13(4-5-16(17)27)20(29)26-7-6-14(12-26)24-21-23-11-15(22)19(25-21)30-2/h3-5,10-11,14H,1,6-9,12H2,2H3,(H,23,24,25)/t14-/m1/s1
InChIKey	SRZPRAQMUBZZJC-CQSZACIVSA-N
XLogP	2.38
TPSA	96.89 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.89
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one (CID 151897254) is 1-[7-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one is C=CC(=O)N1CCOc2cc(C(=O)N3CC[C@@H](Nc4ncc(Cl)c(OC)n4)C3)ccc21.

What is the InChIKey of 1-[7-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?

The InChIKey is SRZPRAQMUBZZJC-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22ClN5O4/c1-3-18(28)27-8-9-31-17-10-13(4-5-16(17)27)20(29)26-7-6-14(12-26)24-21-23-11-15(22)19(25-21)30-2/h3-5,10-11,14H,1,6-9,12H2,2H3,(H,23,24,25)/t14-/m1/s1.

What are the key properties of 1-[7-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?

1-[7-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one has a molecular weight of 443.89 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 151897254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).