1-(2-aminoethyl)-3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]urea

C22H19ClN8O — CID 157038390

IUPAC1-(2-aminoethyl)-3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]urea
SMILESCc1cc(-c2c(-c3cccc(C#N)c3)nn3ccc(NC(=O)NCCN)nc23)cc(Cl)n1
InChIInChI=1S/C22H19ClN8O/c1-13-9-16(11-17(23)27-13)19-20(15-4-2-3-14(10-15)12-25)30-31-8-5-18(28-21(19)31)29-22(32)26-7-6-24/h2-5,8-11H,6-7,24H2,1H3,(H2,26,28,29,32)
InChIKeyPCXXWBMPENCAQR-UHFFFAOYSA-N
MW446.90 g/mol
LogP3.37
Rot. Bonds5

About 1-(2-aminoethyl)-3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]urea

1-(2-aminoethyl)-3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]urea (PubChem CID 157038390) has the molecular formula C22H19ClN8O and a molecular weight of 446.90 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]urea
PubChem CID157038390
Molecular FormulaC22H19ClN8O
Molecular Weight446.90 g/mol
Exact Mass446.14
IUPAC Name1-(2-aminoethyl)-3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]urea
SMILESCc1cc(-c2c(-c3cccc(C#N)c3)nn3ccc(NC(=O)NCCN)nc23)cc(Cl)n1
InChIInChI=1S/C22H19ClN8O/c1-13-9-16(11-17(23)27-13)19-20(15-4-2-3-14(10-15)12-25)30-31-8-5-18(28-21(19)31)29-22(32)26-7-6-24/h2-5,8-11H,6-7,24H2,1H3,(H2,26,28,29,32)
InChIKeyPCXXWBMPENCAQR-UHFFFAOYSA-N
XLogP3.37
TPSA134.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(2R)-2-hydroxypropyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038671
[(2-amino-2-methylpropyl)-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]amino] 2,2,2-trifluoroacetate
CID 157038676
3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,2-dimethylpropanamide
CID 175885580
3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[(4-hydroxyoxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038459
3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)-N-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 157038445
tert-butyl (3S)-3-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoylamino]pyrrolidine-1-carboxylate
CID 157038407
3-[5-chloro-3-(2,6-dimethyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038252
3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038432
3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 168819667
3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(1R)-1-[(6S)-4,7-dioxaspiro[2.4]hept-1-en-6-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 166829313
3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038437
3-[3-(2,6-dimethyl-4-pyridinyl)-5-[(1-methyl-2-oxopiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038163

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]urea?
The IUPAC name of 1-(2-aminoethyl)-3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]urea (CID 157038390) is 1-(2-aminoethyl)-3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]urea.
What is the SMILES notation for 1-(2-aminoethyl)-3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]urea?
The canonical SMILES for 1-(2-aminoethyl)-3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]urea is Cc1cc(-c2c(-c3cccc(C#N)c3)nn3ccc(NC(=O)NCCN)nc23)cc(Cl)n1.
What is the InChIKey of 1-(2-aminoethyl)-3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]urea?
The InChIKey is PCXXWBMPENCAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN8O/c1-13-9-16(11-17(23)27-13)19-20(15-4-2-3-14(10-15)12-25)30-31-8-5-18(28-21(19)31)29-22(32)26-7-6-24/h2-5,8-11H,6-7,24H2,1H3,(H2,26,28,29,32).
What are the key properties of 1-(2-aminoethyl)-3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]urea?
1-(2-aminoethyl)-3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]urea has a molecular weight of 446.90 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]urea is sourced from PubChem (CID 157038390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).