4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide

C25H23FN8O — CID 143181247

IUPAC4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]c(C4=CCN(C(=O)Nc5ccc(F)cc5)CC4)cc23)ccc1N
InChIInChI=1S/C25H23FN8O/c26-17-1-3-18(4-2-17)32-25(35)34-9-7-15(8-10-34)22-12-20-23(29-14-30-24(20)33-22)31-19-5-6-21(28)16(11-19)13-27/h1-7,11-14,27H,8-10,28H2,(H,32,35)(H2,29,30,31,33)/b27-13+
InChIKeySIMONXJJZISTNC-UVHMKAGCSA-N
MW470.51 g/mol
LogP4.74
Rot. Bonds5

About 4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 143181247) has the molecular formula C25H23FN8O and a molecular weight of 470.51 g/mol. Its IUPAC name is 4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID143181247
Molecular FormulaC25H23FN8O
Molecular Weight470.51 g/mol
Exact Mass470.20
IUPAC Name4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]c(C4=CCN(C(=O)Nc5ccc(F)cc5)CC4)cc23)ccc1N
InChIInChI=1S/C25H23FN8O/c26-17-1-3-18(4-2-17)32-25(35)34-9-7-15(8-10-34)22-12-20-23(29-14-30-24(20)33-22)31-19-5-6-21(28)16(11-19)13-27/h1-7,11-14,27H,8-10,28H2,(H,32,35)(H2,29,30,31,33)/b27-13+
InChIKeySIMONXJJZISTNC-UVHMKAGCSA-N
XLogP4.74
TPSA135.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 54.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyridin-2-ylmethanone
CID 143181565
[2-amino-5-[[6-[1-(pyridin-2-ylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium
CID 143181559
4-[4-(7-azatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 143181264
[2-amino-5-[[6-[1-(phenylcarbamothioyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium
CID 143181307
N-tert-butyl-4-[4-[4-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 69276859
N-tert-butyl-4-[4-[(1-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 58709959
N-tert-butyl-4-[4-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 69277668
1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone
CID 11568229
tert-butyl 4-[4-(3-carbamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11597243
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 118897318
4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-piperazin-1-ylethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 58709924
4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 58710000

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 143181247) is 4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C/c1cc(Nc2ncnc3[nH]c(C4=CCN(C(=O)Nc5ccc(F)cc5)CC4)cc23)ccc1N.
What is the InChIKey of 4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is SIMONXJJZISTNC-UVHMKAGCSA-N. The full InChI is InChI=1S/C25H23FN8O/c26-17-1-3-18(4-2-17)32-25(35)34-9-7-15(8-10-34)22-12-20-23(29-14-30-24(20)33-22)31-19-5-6-21(28)16(11-19)13-27/h1-7,11-14,27H,8-10,28H2,(H,32,35)(H2,29,30,31,33)/b27-13+.
What are the key properties of 4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 470.51 g/mol, XLogP of 4.74, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 143181247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).