2-[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]acetonitrile

C18H22N6 — CID 68622170

IUPAC2-[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]acetonitrile
SMILESN#CCc1cccc(Nc2ncc(C3CC3)c(NCCCN)n2)c1
InChIInChI=1S/C18H22N6/c19-8-2-10-21-17-16(14-5-6-14)12-22-18(24-17)23-15-4-1-3-13(11-15)7-9-20/h1,3-4,11-12,14H,2,5-8,10,19H2,(H2,21,22,23,24)
InChIKeyRNCLDGGDXPUCGO-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.92
Rot. Bonds8

About 2-[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]acetonitrile

2-[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]acetonitrile (PubChem CID 68622170) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]acetonitrile
PubChem CID68622170
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name2-[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]acetonitrile
SMILESN#CCc1cccc(Nc2ncc(C3CC3)c(NCCCN)n2)c1
InChIInChI=1S/C18H22N6/c19-8-2-10-21-17-16(14-5-6-14)12-22-18(24-17)23-15-4-1-3-13(11-15)7-9-20/h1,3-4,11-12,14H,2,5-8,10,19H2,(H2,21,22,23,24)
InChIKeyRNCLDGGDXPUCGO-UHFFFAOYSA-N
XLogP2.92
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]acetonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]benzamide
CID 68623099
[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 68622905
4-N-(3-aminopropyl)-2-N-(3H-benzimidazol-5-yl)-5-cyclopropylpyrimidine-2,4-diamine
CID 68622343
4-N-(3-aminopropyl)-5-cyclopropyl-2-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine
CID 68624563
4-N-[3-[chloro(methyl)amino]propyl]-5-cyclopropyl-2-N-(3-fluorophenyl)pyrimidine-2,4-diamine
CID 89092411
N-[3-[[2-(3-aminoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 68622276
4-N-(3-aminopropyl)-5-cyclopropyl-2-N-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 68624384
N-[3-[[2-[3-[(cyclopentylmethylamino)methyl]anilino]-5-cyclopropylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 91336501
3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propanamide
CID 68622843
4-N-(3-aminopropyl)-5-cyclopropyl-2-N-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrimidine-2,4-diamine
CID 68624379
N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid
CID 68623449
N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
CID 68622167

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]acetonitrile?
The IUPAC name of 2-[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]acetonitrile (CID 68622170) is 2-[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]acetonitrile is N#CCc1cccc(Nc2ncc(C3CC3)c(NCCCN)n2)c1.
What is the InChIKey of 2-[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]acetonitrile?
The InChIKey is RNCLDGGDXPUCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c19-8-2-10-21-17-16(14-5-6-14)12-22-18(24-17)23-15-4-1-3-13(11-15)7-9-20/h1,3-4,11-12,14H,2,5-8,10,19H2,(H2,21,22,23,24).
What are the key properties of 2-[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]acetonitrile?
2-[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]acetonitrile has a molecular weight of 322.42 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]acetonitrile is sourced from PubChem (CID 68622170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).