N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-5,5-dimethyl-7-quinolin-8-ylsulfonyl-6H-pyrrolo[2,3-d]pyrimidin-2-amine

C28H30FN7O2S — CID 122439029

IUPACN-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-5,5-dimethyl-7-quinolin-8-ylsulfonyl-6H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCC1CN(c2ccc(Nc3ncc4c(n3)N(S(=O)(=O)c3cccc5cccnc35)CC4(C)C)cc2F)CCN1
InChIInChI=1S/C28H30FN7O2S/c1-18-16-35(13-12-30-18)23-10-9-20(14-22(23)29)33-27-32-15-21-26(34-27)36(17-28(21,2)3)39(37,38)24-8-4-6-19-7-5-11-31-25(19)24/h4-11,14-15,18,30H,12-13,16-17H2,1-3H3,(H,32,33,34)
InChIKeyHLJVZULPHJJYRO-UHFFFAOYSA-N
MW547.66 g/mol
LogP4.19
Rot. Bonds5

About N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-5,5-dimethyl-7-quinolin-8-ylsulfonyl-6H-pyrrolo[2,3-d]pyrimidin-2-amine

N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-5,5-dimethyl-7-quinolin-8-ylsulfonyl-6H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 122439029) has the molecular formula C28H30FN7O2S and a molecular weight of 547.66 g/mol. Its IUPAC name is N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-5,5-dimethyl-7-quinolin-8-ylsulfonyl-6H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-5,5-dimethyl-7-quinolin-8-ylsulfonyl-6H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID122439029
Molecular FormulaC28H30FN7O2S
Molecular Weight547.66 g/mol
Exact Mass547.22
IUPAC NameN-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-5,5-dimethyl-7-quinolin-8-ylsulfonyl-6H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCC1CN(c2ccc(Nc3ncc4c(n3)N(S(=O)(=O)c3cccc5cccnc35)CC4(C)C)cc2F)CCN1
InChIInChI=1S/C28H30FN7O2S/c1-18-16-35(13-12-30-18)23-10-9-20(14-22(23)29)33-27-32-15-21-26(34-27)36(17-28(21,2)3)39(37,38)24-8-4-6-19-7-5-11-31-25(19)24/h4-11,14-15,18,30H,12-13,16-17H2,1-3H3,(H,32,33,34)
InChIKeyHLJVZULPHJJYRO-UHFFFAOYSA-N
XLogP4.19
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-5,5-dimethyl-7-quinolin-8-ylsulfonyl-6H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-5,5-dimethyl-7-quinolin-8-ylsulfonyl-6H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 122439029) is N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-5,5-dimethyl-7-quinolin-8-ylsulfonyl-6H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-5,5-dimethyl-7-quinolin-8-ylsulfonyl-6H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-5,5-dimethyl-7-quinolin-8-ylsulfonyl-6H-pyrrolo[2,3-d]pyrimidin-2-amine is CC1CN(c2ccc(Nc3ncc4c(n3)N(S(=O)(=O)c3cccc5cccnc35)CC4(C)C)cc2F)CCN1.
What is the InChIKey of N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-5,5-dimethyl-7-quinolin-8-ylsulfonyl-6H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is HLJVZULPHJJYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2S/c1-18-16-35(13-12-30-18)23-10-9-20(14-22(23)29)33-27-32-15-21-26(34-27)36(17-28(21,2)3)39(37,38)24-8-4-6-19-7-5-11-31-25(19)24/h4-11,14-15,18,30H,12-13,16-17H2,1-3H3,(H,32,33,34).
What are the key properties of N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-5,5-dimethyl-7-quinolin-8-ylsulfonyl-6H-pyrrolo[2,3-d]pyrimidin-2-amine?
N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-5,5-dimethyl-7-quinolin-8-ylsulfonyl-6H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 547.66 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-5,5-dimethyl-7-quinolin-8-ylsulfonyl-6H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 122439029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).