3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one

C21H26N6O3 — CID 118250960

IUPAC3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one
SMILESCOc1cncc(-c2c[nH]c(=O)c(N(CC3CC3)C3CN(C(=O)/C=C/CN)C3)c2)n1
InChIInChI=1S/C21H26N6O3/c1-30-19-10-23-9-17(25-19)15-7-18(21(29)24-8-15)27(11-14-4-5-14)16-12-26(13-16)20(28)3-2-6-22/h2-3,7-10,14,16H,4-6,11-13,22H2,1H3,(H,24,29)/b3-2+
InChIKeyONHJRQVMSWUVFW-NSCUHMNNSA-N
MW410.48 g/mol
LogP0.78
Rot. Bonds8

About 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one

3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one (PubChem CID 118250960) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one
PubChem CID118250960
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one
SMILESCOc1cncc(-c2c[nH]c(=O)c(N(CC3CC3)C3CN(C(=O)/C=C/CN)C3)c2)n1
InChIInChI=1S/C21H26N6O3/c1-30-19-10-23-9-17(25-19)15-7-18(21(29)24-8-15)27(11-14-4-5-14)16-12-26(13-16)20(28)3-2-6-22/h2-3,7-10,14,16H,4-6,11-13,22H2,1H3,(H,24,29)/b3-2+
InChIKeyONHJRQVMSWUVFW-NSCUHMNNSA-N
XLogP0.78
TPSA117.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one?
The IUPAC name of 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one (CID 118250960) is 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one is COc1cncc(-c2c[nH]c(=O)c(N(CC3CC3)C3CN(C(=O)/C=C/CN)C3)c2)n1.
What is the InChIKey of 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one?
The InChIKey is ONHJRQVMSWUVFW-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-30-19-10-23-9-17(25-19)15-7-18(21(29)24-8-15)27(11-14-4-5-14)16-12-26(13-16)20(28)3-2-6-22/h2-3,7-10,14,16H,4-6,11-13,22H2,1H3,(H,24,29)/b3-2+.
What are the key properties of 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one?
3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one has a molecular weight of 410.48 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-(cyclopropylmethyl)amino]-5-(6-methoxypyrazin-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 118250960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).