5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-2-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine

C20H25ClN7PS — CID 147777660

IUPAC5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-2-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCP(C)(=S)c1ccccc1Nc1nc(Nc2cnn(C3CCNCC3)c2)ncc1Cl
InChIInChI=1S/C20H25ClN7PS/c1-29(2,30)18-6-4-3-5-17(18)26-19-16(21)12-23-20(27-19)25-14-11-24-28(13-14)15-7-9-22-10-8-15/h3-6,11-13,15,22H,7-10H2,1-2H3,(H2,23,25,26,27)
InChIKeyHHDVMKDIRLTIQN-UHFFFAOYSA-N
MW461.96 g/mol
LogP4.10
Rot. Bonds6

About 5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-2-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-2-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 147777660) has the molecular formula C20H25ClN7PS and a molecular weight of 461.96 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-2-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-2-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine
PubChem CID147777660
Molecular FormulaC20H25ClN7PS
Molecular Weight461.96 g/mol
Exact Mass461.13
IUPAC Name5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-2-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCP(C)(=S)c1ccccc1Nc1nc(Nc2cnn(C3CCNCC3)c2)ncc1Cl
InChIInChI=1S/C20H25ClN7PS/c1-29(2,30)18-6-4-3-5-17(18)26-19-16(21)12-23-20(27-19)25-14-11-24-28(13-14)15-7-9-22-10-8-15/h3-6,11-13,15,22H,7-10H2,1-2H3,(H2,23,25,26,27)
InChIKeyHHDVMKDIRLTIQN-UHFFFAOYSA-N
XLogP4.10
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.96
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine
CID 134421040
N-[1-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]propane-1-sulfonamide
CID 175593840
5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 149045331
2-N-[1-(1,2,3,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 157328006
4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936141
[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone
CID 177118027
N-[3-[[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 170777290
4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 163419796
5-chloro-2-N-cyclopentyl-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 71006827
3-(4-ethoxyphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 71667042
4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]phenol
CID 155203648
(E)-N-[3-[[5-chloro-2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide
CID 163280804

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-2-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-2-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 147777660) is 5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-2-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-2-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-2-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine is CP(C)(=S)c1ccccc1Nc1nc(Nc2cnn(C3CCNCC3)c2)ncc1Cl.
What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-2-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is HHDVMKDIRLTIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN7PS/c1-29(2,30)18-6-4-3-5-17(18)26-19-16(21)12-23-20(27-19)25-14-11-24-28(13-14)15-7-9-22-10-8-15/h3-6,11-13,15,22H,7-10H2,1-2H3,(H2,23,25,26,27).
What are the key properties of 5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-2-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine?
5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-2-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 461.96 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-2-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 147777660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).