4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

C23H27N9OS — CID 59758002

IUPAC4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(-c4cccs4)no3)n2)CC1
InChIInChI=1S/C23H27N9OS/c1-31-6-8-32(9-7-31)22-13-20(25-21-12-17(28-29-21)15-4-5-15)26-23(27-22)24-14-16-11-18(30-33-16)19-3-2-10-34-19/h2-3,10-13,15H,4-9,14H2,1H3,(H3,24,25,26,27,28,29)
InChIKeyMAJRKJOXVGTAOY-UHFFFAOYSA-N
MW477.60 g/mol
LogP3.90
Rot. Bonds8

About 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 59758002) has the molecular formula C23H27N9OS and a molecular weight of 477.60 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
PubChem CID59758002
Molecular FormulaC23H27N9OS
Molecular Weight477.60 g/mol
Exact Mass477.21
IUPAC Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(-c4cccs4)no3)n2)CC1
InChIInChI=1S/C23H27N9OS/c1-31-6-8-32(9-7-31)22-13-20(25-21-12-17(28-29-21)15-4-5-15)26-23(27-22)24-14-16-11-18(30-33-16)19-3-2-10-34-19/h2-3,10-13,15H,4-9,14H2,1H3,(H3,24,25,26,27,28,29)
InChIKeyMAJRKJOXVGTAOY-UHFFFAOYSA-N
XLogP3.90
TPSA111.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (CID 59758002) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is CN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(NCc3cc(-c4cccs4)no3)n2)CC1.
What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is MAJRKJOXVGTAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9OS/c1-31-6-8-32(9-7-31)22-13-20(25-21-12-17(28-29-21)15-4-5-15)26-23(27-22)24-14-16-11-18(30-33-16)19-3-2-10-34-19/h2-3,10-13,15H,4-9,14H2,1H3,(H3,24,25,26,27,28,29).
What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 477.60 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59758002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).