N-[(3R,4R)-1-[4-[[1-[2-(dimethylamino)ethyl]-3-methoxypyrazol-4-yl]amino]-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide

C21H29FN10O2 — CID 122690476

IUPACN-[(3R,4R)-1-[4-[[1-[2-(dimethylamino)ethyl]-3-methoxypyrazol-4-yl]amino]-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(CCN(C)C)nc3OC)c3ncc(C)n3n2)C[C@H]1F
InChIInChI=1S/C21H29FN10O2/c1-6-17(33)24-15-11-30(10-14(15)22)21-26-18(19-23-9-13(2)32(19)28-21)25-16-12-31(8-7-29(3)4)27-20(16)34-5/h6,9,12,14-15H,1,7-8,10-11H2,2-5H3,(H,24,33)(H,25,26,28)/t14-,15-/m1/s1
InChIKeyVLYAFXURGVQMKH-HUUCEWRRSA-N
MW472.53 g/mol
LogP0.77
Rot. Bonds9

About N-[(3R,4R)-1-[4-[[1-[2-(dimethylamino)ethyl]-3-methoxypyrazol-4-yl]amino]-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide

N-[(3R,4R)-1-[4-[[1-[2-(dimethylamino)ethyl]-3-methoxypyrazol-4-yl]amino]-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide (PubChem CID 122690476) has the molecular formula C21H29FN10O2 and a molecular weight of 472.53 g/mol. Its IUPAC name is N-[(3R,4R)-1-[4-[[1-[2-(dimethylamino)ethyl]-3-methoxypyrazol-4-yl]amino]-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-[4-[[1-[2-(dimethylamino)ethyl]-3-methoxypyrazol-4-yl]amino]-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
PubChem CID122690476
Molecular FormulaC21H29FN10O2
Molecular Weight472.53 g/mol
Exact Mass472.25
IUPAC NameN-[(3R,4R)-1-[4-[[1-[2-(dimethylamino)ethyl]-3-methoxypyrazol-4-yl]amino]-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(CCN(C)C)nc3OC)c3ncc(C)n3n2)C[C@H]1F
InChIInChI=1S/C21H29FN10O2/c1-6-17(33)24-15-11-30(10-14(15)22)21-26-18(19-23-9-13(2)32(19)28-21)25-16-12-31(8-7-29(3)4)27-20(16)34-5/h6,9,12,14-15H,1,7-8,10-11H2,2-5H3,(H,24,33)(H,25,26,28)/t14-,15-/m1/s1
InChIKeyVLYAFXURGVQMKH-HUUCEWRRSA-N
XLogP0.77
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 N-[(3R,4R)-1-[4-[[1-[2-(dimethylamino)ethyl]-3-methoxypyrazol-4-yl]amino]-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4R)-1-[4-[[1-[2-(dimethylamino)ethyl]-3-methoxypyrazol-4-yl]amino]-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide (CID 122690476) is N-[(3R,4R)-1-[4-[[1-[2-(dimethylamino)ethyl]-3-methoxypyrazol-4-yl]amino]-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4R)-1-[4-[[1-[2-(dimethylamino)ethyl]-3-methoxypyrazol-4-yl]amino]-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4R)-1-[4-[[1-[2-(dimethylamino)ethyl]-3-methoxypyrazol-4-yl]amino]-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(CCN(C)C)nc3OC)c3ncc(C)n3n2)C[C@H]1F.
What is the InChIKey of N-[(3R,4R)-1-[4-[[1-[2-(dimethylamino)ethyl]-3-methoxypyrazol-4-yl]amino]-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The InChIKey is VLYAFXURGVQMKH-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H29FN10O2/c1-6-17(33)24-15-11-30(10-14(15)22)21-26-18(19-23-9-13(2)32(19)28-21)25-16-12-31(8-7-29(3)4)27-20(16)34-5/h6,9,12,14-15H,1,7-8,10-11H2,2-5H3,(H,24,33)(H,25,26,28)/t14-,15-/m1/s1.
What are the key properties of N-[(3R,4R)-1-[4-[[1-[2-(dimethylamino)ethyl]-3-methoxypyrazol-4-yl]amino]-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
N-[(3R,4R)-1-[4-[[1-[2-(dimethylamino)ethyl]-3-methoxypyrazol-4-yl]amino]-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide has a molecular weight of 472.53 g/mol, XLogP of 0.77, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-[4-[[1-[2-(dimethylamino)ethyl]-3-methoxypyrazol-4-yl]amino]-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 122690476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).