7-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-cyclopropylfuro[3,2-d]pyrimidine-2,4-diamine

C20H23ClN6O — CID 68750789

IUPAC7-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-cyclopropylfuro[3,2-d]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(-c3coc4c(NC5CC5)nc(N)nc34)cc2Cl)CC1
InChIInChI=1S/C20H23ClN6O/c1-26-6-8-27(9-7-26)16-5-2-12(10-15(16)21)14-11-28-18-17(14)24-20(22)25-19(18)23-13-3-4-13/h2,5,10-11,13H,3-4,6-9H2,1H3,(H3,22,23,24,25)
InChIKeyBACISYFAXQVAPR-UHFFFAOYSA-N
MW398.90 g/mol
LogP3.45
Rot. Bonds4

About 7-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-cyclopropylfuro[3,2-d]pyrimidine-2,4-diamine

7-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-cyclopropylfuro[3,2-d]pyrimidine-2,4-diamine (PubChem CID 68750789) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is 7-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-cyclopropylfuro[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name7-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-cyclopropylfuro[3,2-d]pyrimidine-2,4-diamine
PubChem CID68750789
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC Name7-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-cyclopropylfuro[3,2-d]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(-c3coc4c(NC5CC5)nc(N)nc34)cc2Cl)CC1
InChIInChI=1S/C20H23ClN6O/c1-26-6-8-27(9-7-26)16-5-2-12(10-15(16)21)14-11-28-18-17(14)24-20(22)25-19(18)23-13-3-4-13/h2,5,10-11,13H,3-4,6-9H2,1H3,(H3,22,23,24,25)
InChIKeyBACISYFAXQVAPR-UHFFFAOYSA-N
XLogP3.45
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-cyclopropylfuro[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 7-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-cyclopropylfuro[3,2-d]pyrimidine-2,4-diamine (CID 68750789) is 7-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-cyclopropylfuro[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 7-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-cyclopropylfuro[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 7-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-cyclopropylfuro[3,2-d]pyrimidine-2,4-diamine is CN1CCN(c2ccc(-c3coc4c(NC5CC5)nc(N)nc34)cc2Cl)CC1.
What is the InChIKey of 7-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-cyclopropylfuro[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is BACISYFAXQVAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O/c1-26-6-8-27(9-7-26)16-5-2-12(10-15(16)21)14-11-28-18-17(14)24-20(22)25-19(18)23-13-3-4-13/h2,5,10-11,13H,3-4,6-9H2,1H3,(H3,22,23,24,25).
What are the key properties of 7-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-cyclopropylfuro[3,2-d]pyrimidine-2,4-diamine?
7-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-cyclopropylfuro[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 398.90 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-cyclopropylfuro[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 68750789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).