5-chloro-4-N-(4-fluorophenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine

C20H21ClFN7 — CID 155665825

IUPAC5-chloro-4-N-(4-fluorophenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc(F)cc4)n3)nc2)CC1
InChIInChI=1S/C20H21ClFN7/c1-28-8-10-29(11-9-28)16-6-7-18(23-12-16)26-20-24-13-17(21)19(27-20)25-15-4-2-14(22)3-5-15/h2-7,12-13H,8-11H2,1H3,(H2,23,24,25,26,27)
InChIKeyWXGZTKYOSGMKGD-UHFFFAOYSA-N
MW413.89 g/mol
LogP3.90
Rot. Bonds5

About 5-chloro-4-N-(4-fluorophenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine

5-chloro-4-N-(4-fluorophenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine (PubChem CID 155665825) has the molecular formula C20H21ClFN7 and a molecular weight of 413.89 g/mol. Its IUPAC name is 5-chloro-4-N-(4-fluorophenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(4-fluorophenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
PubChem CID155665825
Molecular FormulaC20H21ClFN7
Molecular Weight413.89 g/mol
Exact Mass413.15
IUPAC Name5-chloro-4-N-(4-fluorophenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc(F)cc4)n3)nc2)CC1
InChIInChI=1S/C20H21ClFN7/c1-28-8-10-29(11-9-28)16-6-7-18(23-12-16)26-20-24-13-17(21)19(27-20)25-15-4-2-14(22)3-5-15/h2-7,12-13H,8-11H2,1H3,(H2,23,24,25,26,27)
InChIKeyWXGZTKYOSGMKGD-UHFFFAOYSA-N
XLogP3.90
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(4-fluorophenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(4-fluorophenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine (CID 155665825) is 5-chloro-4-N-(4-fluorophenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(4-fluorophenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(4-fluorophenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc(F)cc4)n3)nc2)CC1.
What is the InChIKey of 5-chloro-4-N-(4-fluorophenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
The InChIKey is WXGZTKYOSGMKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN7/c1-28-8-10-29(11-9-28)16-6-7-18(23-12-16)26-20-24-13-17(21)19(27-20)25-15-4-2-14(22)3-5-15/h2-7,12-13H,8-11H2,1H3,(H2,23,24,25,26,27).
What are the key properties of 5-chloro-4-N-(4-fluorophenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(4-fluorophenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine has a molecular weight of 413.89 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(4-fluorophenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155665825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).