(4Z)-2-[1-[(2S)-5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-2,3-dihydropyridin-2-yl]ethyl]-4-(1-fluoroprop-2-enylidene)-1,6-dimethyldiazinan-3-one

C31H44FN7O3 — CID 129021657

IUPAC(4Z)-2-[1-[(2S)-5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-2,3-dihydropyridin-2-yl]ethyl]-4-(1-fluoroprop-2-enylidene)-1,6-dimethyldiazinan-3-one
SMILESC=C/C(F)=C1\CC(C)N(C)N(C(C)[C@@H]2CC=C(Nc3ccc(N4C[C@@H](C)N(C5COC5)C[C@@H]4C)cn3)C(=O)N2C)C1=O
InChIInChI=1S/C31H44FN7O3/c1-8-26(32)25-13-19(2)36(7)39(30(25)40)22(5)28-11-10-27(31(41)35(28)6)34-29-12-9-23(14-33-29)37-15-21(4)38(16-20(37)3)24-17-42-18-24/h8-10,12,14,19-22,24,28H,1,11,13,15-18H2,2-7H3,(H,33,34)/b26-25-/t19?,20-,21+,22?,28-/m0/s1
InChIKeyDLXJBFTYAODNNP-GOXDVJJZSA-N
MW581.74 g/mol
LogP3.17
Rot. Bonds7

About (4Z)-2-[1-[(2S)-5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-2,3-dihydropyridin-2-yl]ethyl]-4-(1-fluoroprop-2-enylidene)-1,6-dimethyldiazinan-3-one

(4Z)-2-[1-[(2S)-5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-2,3-dihydropyridin-2-yl]ethyl]-4-(1-fluoroprop-2-enylidene)-1,6-dimethyldiazinan-3-one (PubChem CID 129021657) has the molecular formula C31H44FN7O3 and a molecular weight of 581.74 g/mol. Its IUPAC name is (4Z)-2-[1-[(2S)-5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-2,3-dihydropyridin-2-yl]ethyl]-4-(1-fluoroprop-2-enylidene)-1,6-dimethyldiazinan-3-one.

Molecular Properties

Compound Name(4Z)-2-[1-[(2S)-5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-2,3-dihydropyridin-2-yl]ethyl]-4-(1-fluoroprop-2-enylidene)-1,6-dimethyldiazinan-3-one
PubChem CID129021657
Molecular FormulaC31H44FN7O3
Molecular Weight581.74 g/mol
Exact Mass581.35
IUPAC Name(4Z)-2-[1-[(2S)-5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-2,3-dihydropyridin-2-yl]ethyl]-4-(1-fluoroprop-2-enylidene)-1,6-dimethyldiazinan-3-one
SMILESC=C/C(F)=C1\CC(C)N(C)N(C(C)[C@@H]2CC=C(Nc3ccc(N4C[C@@H](C)N(C5COC5)C[C@@H]4C)cn3)C(=O)N2C)C1=O
InChIInChI=1S/C31H44FN7O3/c1-8-26(32)25-13-19(2)36(7)39(30(25)40)22(5)28-11-10-27(31(41)35(28)6)34-29-12-9-23(14-33-29)37-15-21(4)38(16-20(37)3)24-17-42-18-24/h8-10,12,14,19-22,24,28H,1,11,13,15-18H2,2-7H3,(H,33,34)/b26-25-/t19?,20-,21+,22?,28-/m0/s1
InChIKeyDLXJBFTYAODNNP-GOXDVJJZSA-N
XLogP3.17
TPSA84.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.74
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4Z)-2-[1-[(2S)-5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-2,3-dihydropyridin-2-yl]ethyl]-4-(1-fluoroprop-2-enylidene)-1,6-dimethyldiazinan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[1-[(2S)-5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-2,3-dihydropyridin-2-yl]ethyl]-4-(1-fluoroprop-2-enylidene)-1,6-dimethyldiazinan-3-one?
The IUPAC name of (4Z)-2-[1-[(2S)-5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-2,3-dihydropyridin-2-yl]ethyl]-4-(1-fluoroprop-2-enylidene)-1,6-dimethyldiazinan-3-one (CID 129021657) is (4Z)-2-[1-[(2S)-5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-2,3-dihydropyridin-2-yl]ethyl]-4-(1-fluoroprop-2-enylidene)-1,6-dimethyldiazinan-3-one.
What is the SMILES notation for (4Z)-2-[1-[(2S)-5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-2,3-dihydropyridin-2-yl]ethyl]-4-(1-fluoroprop-2-enylidene)-1,6-dimethyldiazinan-3-one?
The canonical SMILES for (4Z)-2-[1-[(2S)-5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-2,3-dihydropyridin-2-yl]ethyl]-4-(1-fluoroprop-2-enylidene)-1,6-dimethyldiazinan-3-one is C=C/C(F)=C1\CC(C)N(C)N(C(C)[C@@H]2CC=C(Nc3ccc(N4C[C@@H](C)N(C5COC5)C[C@@H]4C)cn3)C(=O)N2C)C1=O.
What is the InChIKey of (4Z)-2-[1-[(2S)-5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-2,3-dihydropyridin-2-yl]ethyl]-4-(1-fluoroprop-2-enylidene)-1,6-dimethyldiazinan-3-one?
The InChIKey is DLXJBFTYAODNNP-GOXDVJJZSA-N. The full InChI is InChI=1S/C31H44FN7O3/c1-8-26(32)25-13-19(2)36(7)39(30(25)40)22(5)28-11-10-27(31(41)35(28)6)34-29-12-9-23(14-33-29)37-15-21(4)38(16-20(37)3)24-17-42-18-24/h8-10,12,14,19-22,24,28H,1,11,13,15-18H2,2-7H3,(H,33,34)/b26-25-/t19?,20-,21+,22?,28-/m0/s1.
What are the key properties of (4Z)-2-[1-[(2S)-5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-2,3-dihydropyridin-2-yl]ethyl]-4-(1-fluoroprop-2-enylidene)-1,6-dimethyldiazinan-3-one?
(4Z)-2-[1-[(2S)-5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-2,3-dihydropyridin-2-yl]ethyl]-4-(1-fluoroprop-2-enylidene)-1,6-dimethyldiazinan-3-one has a molecular weight of 581.74 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-[1-[(2S)-5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-2,3-dihydropyridin-2-yl]ethyl]-4-(1-fluoroprop-2-enylidene)-1,6-dimethyldiazinan-3-one is sourced from PubChem (CID 129021657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).