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

IUPAC3-[[(R)-[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-cyclopropylmethyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
SMILESCNc1cc(-c2c[nH]c(=O)c(N[C@H](C3CC3)C3CCN(C(=O)/C=C/CN)C3)c2)ccn1
InChIInChI=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
InChIKeyVGPFCIJFXNHWRY-BRQHPPDESA-N
MW422.53 g/mol
LogP2.03
Rot. Bonds8

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 Name3-[[(R)-[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-cyclopropylmethyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
PubChem CID118251558
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name3-[[(R)-[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-cyclopropylmethyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
SMILESCNc1cc(-c2c[nH]c(=O)c(N[C@H](C3CC3)C3CCN(C(=O)/C=C/CN)C3)c2)ccn1
InChIInChI=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
InChIKeyVGPFCIJFXNHWRY-BRQHPPDESA-N
XLogP2.03
TPSA116.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[[(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).