5-chloro-2-N-[5-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C23H23ClF3N7 — CID 164618324

IUPAC5-chloro-2-N-[5-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cccc(Nc2nc(Nc3ccc(N4CCN(C5CC5)CC4)cn3)ncc2Cl)c1
InChIInChI=1S/C23H23ClF3N7/c24-19-14-29-22(32-21(19)30-16-3-1-2-15(12-16)23(25,26)27)31-20-7-6-18(13-28-20)34-10-8-33(9-11-34)17-4-5-17/h1-3,6-7,12-14,17H,4-5,8-11H2,(H2,28,29,30,31,32)
InChIKeyFQBJTPXARACKIP-UHFFFAOYSA-N
MW489.93 g/mol
LogP5.32
Rot. Bonds6

About 5-chloro-2-N-[5-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

5-chloro-2-N-[5-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 164618324) has the molecular formula C23H23ClF3N7 and a molecular weight of 489.93 g/mol. Its IUPAC name is 5-chloro-2-N-[5-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[5-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID164618324
Molecular FormulaC23H23ClF3N7
Molecular Weight489.93 g/mol
Exact Mass489.17
IUPAC Name5-chloro-2-N-[5-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cccc(Nc2nc(Nc3ccc(N4CCN(C5CC5)CC4)cn3)ncc2Cl)c1
InChIInChI=1S/C23H23ClF3N7/c24-19-14-29-22(32-21(19)30-16-3-1-2-15(12-16)23(25,26)27)31-20-7-6-18(13-28-20)34-10-8-33(9-11-34)17-4-5-17/h1-3,6-7,12-14,17H,4-5,8-11H2,(H2,28,29,30,31,32)
InChIKeyFQBJTPXARACKIP-UHFFFAOYSA-N
XLogP5.32
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[5-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[5-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 164618324) is 5-chloro-2-N-[5-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[5-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[5-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is FC(F)(F)c1cccc(Nc2nc(Nc3ccc(N4CCN(C5CC5)CC4)cn3)ncc2Cl)c1.
What is the InChIKey of 5-chloro-2-N-[5-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is FQBJTPXARACKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N7/c24-19-14-29-22(32-21(19)30-16-3-1-2-15(12-16)23(25,26)27)31-20-7-6-18(13-28-20)34-10-8-33(9-11-34)17-4-5-17/h1-3,6-7,12-14,17H,4-5,8-11H2,(H2,28,29,30,31,32).
What are the key properties of 5-chloro-2-N-[5-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
5-chloro-2-N-[5-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 489.93 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[5-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 164618324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).