[4-deuterio-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone

C24H23FN6O — CID 175868447

IUPAC[4-deuterio-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone
SMILES[2H]c1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2[nH]cc(C(=O)c3ccc(F)cc3)c12
InChIInChI=1S/C24H23FN6O/c1-30-10-12-31(13-11-30)19-8-6-18(7-9-19)28-24-27-15-21-20(14-26-23(21)29-24)22(32)16-2-4-17(25)5-3-16/h2-9,14-15H,10-13H2,1H3,(H2,26,27,28,29)/i15D
InChIKeyIODBGGCCXAJAID-RWFJLFJASA-N
MW431.49 g/mol
LogP3.82
Rot. Bonds5

About [4-deuterio-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone

[4-deuterio-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone (PubChem CID 175868447) has the molecular formula C24H23FN6O and a molecular weight of 431.49 g/mol. Its IUPAC name is [4-deuterio-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-deuterio-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone
PubChem CID175868447
Molecular FormulaC24H23FN6O
Molecular Weight431.49 g/mol
Exact Mass431.20
IUPAC Name[4-deuterio-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone
SMILES[2H]c1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2[nH]cc(C(=O)c3ccc(F)cc3)c12
InChIInChI=1S/C24H23FN6O/c1-30-10-12-31(13-11-30)19-8-6-18(7-9-19)28-24-27-15-21-20(14-26-23(21)29-24)22(32)16-2-4-17(25)5-3-16/h2-9,14-15H,10-13H2,1H3,(H2,26,27,28,29)/i15D
InChIKeyIODBGGCCXAJAID-RWFJLFJASA-N
XLogP3.82
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 177107885
(4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(2-oxaspiro[3.3]heptan-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 167514068
[4-[[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone
CID 177107911
4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazin-1-yl]benzamide;piperazine
CID 174974532
4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214030
[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298550
azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone
CID 109313354
N-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide
CID 109296654
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
[6-(4-fluorophenyl)-3-pyridinyl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
CID 1485800
1-[(3S)-3-[[5-(2,4-difluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-2-one
CID 175940105
N-[4-(4-methylpiperazin-1-yl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 170324513

Frequently Asked Questions

What is the IUPAC name of [4-deuterio-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-deuterio-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone (CID 175868447) is [4-deuterio-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-deuterio-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-deuterio-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone is [2H]c1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2[nH]cc(C(=O)c3ccc(F)cc3)c12.
What is the InChIKey of [4-deuterio-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone?
The InChIKey is IODBGGCCXAJAID-RWFJLFJASA-N. The full InChI is InChI=1S/C24H23FN6O/c1-30-10-12-31(13-11-30)19-8-6-18(7-9-19)28-24-27-15-21-20(14-26-23(21)29-24)22(32)16-2-4-17(25)5-3-16/h2-9,14-15H,10-13H2,1H3,(H2,26,27,28,29)/i15D.
What are the key properties of [4-deuterio-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone?
[4-deuterio-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone has a molecular weight of 431.49 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-deuterio-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 175868447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).