5-bromo-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine

C28H34BrN7O4S — CID 167014703

IUPAC5-bromo-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine
SMILESCN(C)C1CCN(c2ccc(Nc3ncc(Br)c(Nc4cccc5c4N(S(C)(=O)=O)CC5)n3)c3c2OCCO3)CC1
InChIInChI=1S/C28H34BrN7O4S/c1-34(2)19-10-12-35(13-11-19)23-8-7-22(25-26(23)40-16-15-39-25)32-28-30-17-20(29)27(33-28)31-21-6-4-5-18-9-14-36(24(18)21)41(3,37)38/h4-8,17,19H,9-16H2,1-3H3,(H2,30,31,32,33)
InChIKeyVVKIUNSPMLNQQX-UHFFFAOYSA-N
MW644.60 g/mol
LogP4.35
Rot. Bonds7

About 5-bromo-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine

5-bromo-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine (PubChem CID 167014703) has the molecular formula C28H34BrN7O4S and a molecular weight of 644.60 g/mol. Its IUPAC name is 5-bromo-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine
PubChem CID167014703
Molecular FormulaC28H34BrN7O4S
Molecular Weight644.60 g/mol
Exact Mass643.16
IUPAC Name5-bromo-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine
SMILESCN(C)C1CCN(c2ccc(Nc3ncc(Br)c(Nc4cccc5c4N(S(C)(=O)=O)CC5)n3)c3c2OCCO3)CC1
InChIInChI=1S/C28H34BrN7O4S/c1-34(2)19-10-12-35(13-11-19)23-8-7-22(25-26(23)40-16-15-39-25)32-28-30-17-20(29)27(33-28)31-21-6-4-5-18-9-14-36(24(18)21)41(3,37)38/h4-8,17,19H,9-16H2,1-3H3,(H2,30,31,32,33)
InChIKeyVVKIUNSPMLNQQX-UHFFFAOYSA-N
XLogP4.35
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.60
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 5-bromo-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine (CID 167014703) is 5-bromo-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine is CN(C)C1CCN(c2ccc(Nc3ncc(Br)c(Nc4cccc5c4N(S(C)(=O)=O)CC5)n3)c3c2OCCO3)CC1.
What is the InChIKey of 5-bromo-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine?
The InChIKey is VVKIUNSPMLNQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrN7O4S/c1-34(2)19-10-12-35(13-11-19)23-8-7-22(25-26(23)40-16-15-39-25)32-28-30-17-20(29)27(33-28)31-21-6-4-5-18-9-14-36(24(18)21)41(3,37)38/h4-8,17,19H,9-16H2,1-3H3,(H2,30,31,32,33).
What are the key properties of 5-bromo-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine?
5-bromo-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine has a molecular weight of 644.60 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 167014703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).