5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C31H36ClN7O3S — CID 59764546

IUPAC5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)Oc1nc(-c2ccc(N3CCNCC3)cc2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C31H36ClN7O3S/c1-20(2)42-30-27(14-13-25(36-30)22-9-11-23(12-10-22)39-17-15-33-16-18-39)37-31-34-19-24(32)29(38-31)35-26-7-5-6-8-28(26)43(40,41)21(3)4/h5-14,19-21,33H,15-18H2,1-4H3,(H2,34,35,37,38)
InChIKeyAQJSCDLHUHIYPM-UHFFFAOYSA-N
MW622.20 g/mol
LogP6.06
Rot. Bonds10

About 5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 59764546) has the molecular formula C31H36ClN7O3S and a molecular weight of 622.20 g/mol. Its IUPAC name is 5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID59764546
Molecular FormulaC31H36ClN7O3S
Molecular Weight622.20 g/mol
Exact Mass621.23
IUPAC Name5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)Oc1nc(-c2ccc(N3CCNCC3)cc2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C31H36ClN7O3S/c1-20(2)42-30-27(14-13-25(36-30)22-9-11-23(12-10-22)39-17-15-33-16-18-39)37-31-34-19-24(32)29(38-31)35-26-7-5-6-8-28(26)43(40,41)21(3)4/h5-14,19-21,33H,15-18H2,1-4H3,(H2,34,35,37,38)
InChIKeyAQJSCDLHUHIYPM-UHFFFAOYSA-N
XLogP6.06
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.20
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 59764546) is 5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)Oc1nc(-c2ccc(N3CCNCC3)cc2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is AQJSCDLHUHIYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN7O3S/c1-20(2)42-30-27(14-13-25(36-30)22-9-11-23(12-10-22)39-17-15-33-16-18-39)37-31-34-19-24(32)29(38-31)35-26-7-5-6-8-28(26)43(40,41)21(3)4/h5-14,19-21,33H,15-18H2,1-4H3,(H2,34,35,37,38).
What are the key properties of 5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 622.20 g/mol, XLogP of 6.06, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59764546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).