4-N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-5-fluoro-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

About 4-N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-5-fluoro-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

4-N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-5-fluoro-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 130308264) has the molecular formula C27H39FN6 and a molecular weight of 466.65 g/mol. Its IUPAC name is 4-N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-5-fluoro-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name	4-N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-5-fluoro-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID	130308264
Molecular Formula	C27H39FN6
Molecular Weight	466.65 g/mol
Exact Mass	466.32
IUPAC Name	4-N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-5-fluoro-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILES	Cc1cc(Nc2ncc(F)c(NCCC3CC4CCCC(C4)C3)n2)ccc1N1CCN(C)CC1
InChI	InChI=1S/C27H39FN6/c1-19-14-23(6-7-25(19)34-12-10-33(2)11-13-34)31-27-30-18-24(28)26(32-27)29-9-8-22-16-20-4-3-5-21(15-20)17-22/h6-7,14,18,20-22H,3-5,8-13,15-17H2,1-2H3,(H2,29,30,31,32)
InChIKey	UCSZGEASOPBGNG-UHFFFAOYSA-N
XLogP	5.44
TPSA	56.32 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.65
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-5-fluoro-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-5-fluoro-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 130308264) is 4-N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-5-fluoro-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-5-fluoro-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-5-fluoro-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(F)c(NCCC3CC4CCCC(C4)C3)n2)ccc1N1CCN(C)CC1.

What is the InChIKey of 4-N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-5-fluoro-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is UCSZGEASOPBGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN6/c1-19-14-23(6-7-25(19)34-12-10-33(2)11-13-34)31-27-30-18-24(28)26(32-27)29-9-8-22-16-20-4-3-5-21(15-20)17-22/h6-7,14,18,20-22H,3-5,8-13,15-17H2,1-2H3,(H2,29,30,31,32).

What are the key properties of 4-N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-5-fluoro-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

4-N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-5-fluoro-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 466.65 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-5-fluoro-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 130308264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).