3-[[(R)-[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-cyclopropylmethyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one

C₂₃H₃₀N₆O₂ — CID 118251558

About 3-[[(R)-[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-cyclopropylmethyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one

3-[[(R)-[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-cyclopropylmethyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one (PubChem CID 118251558) has the molecular formula C₂₃H₃₀N₆O₂ and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[[(R)-[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-cyclopropylmethyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[(R)-[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-cyclopropylmethyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
• PubChem CID: 118251558
• Molecular Formula: C₂₃H₃₀N₆O₂
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.24
• IUPAC Name: 3-[[(R)-[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-cyclopropylmethyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
• SMILES: CNc1cc(-c2c[nH]c(=O)c(N[C@H](C3CC3)C3CCN(C(=O)/C=C/CN)C3)c2)ccn1
• InChI: InChI=1S/C23H30N6O2/c1-25-20-12-16(6-9-26-20)18-11-19(23(31)27-13-18)28-22(15-4-5-15)17-7-10-29(14-17)21(30)3-2-8-24/h2-3,6,9,11-13,15,17,22,28H,4-5,7-8,10,14,24H2,1H3,(H,25,26)(H,27,31)/b3-2+/t17?,22-/m1/s1
• InChIKey: VGPFCIJFXNHWRY-BRQHPPDESA-N
• XLogP: 2.03
• TPSA: 116.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(R)-[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-cyclopropylmethyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?

The IUPAC name of 3-[[(R)-[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-cyclopropylmethyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one (CID 118251558) is 3-[[(R)-[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-cyclopropylmethyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one.

What is the SMILES notation for 3-[[(R)-[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-cyclopropylmethyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?

The canonical SMILES for 3-[[(R)-[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-cyclopropylmethyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one is CNc1cc(-c2c[nH]c(=O)c(N[C@H](C3CC3)C3CCN(C(=O)/C=C/CN)C3)c2)ccn1.

What is the InChIKey of 3-[[(R)-[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-cyclopropylmethyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?

The InChIKey is VGPFCIJFXNHWRY-BRQHPPDESA-N. The full InChI is InChI=1S/C23H30N6O2/c1-25-20-12-16(6-9-26-20)18-11-19(23(31)27-13-18)28-22(15-4-5-15)17-7-10-29(14-17)21(30)3-2-8-24/h2-3,6,9,11-13,15,17,22,28H,4-5,7-8,10,14,24H2,1H3,(H,25,26)(H,27,31)/b3-2+/t17?,22-/m1/s1.

What are the key properties of 3-[[(R)-[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-cyclopropylmethyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?

3-[[(R)-[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-cyclopropylmethyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one has a molecular weight of 422.53 g/mol, XLogP of 2.03, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(R)-[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-cyclopropylmethyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one is sourced from PubChem (CID 118251558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118251558 — identifiers, structure, computed properties (public domain)

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