4-N-[3-[chloro(methyl)amino]propyl]-5-cyclopropyl-2-N-(3-fluorophenyl)pyrimidine-2,4-diamine

C17H21ClFN5 — CID 89092411

IUPAC4-N-[3-[chloro(methyl)amino]propyl]-5-cyclopropyl-2-N-(3-fluorophenyl)pyrimidine-2,4-diamine
SMILESCN(Cl)CCCNc1nc(Nc2cccc(F)c2)ncc1C1CC1
InChIInChI=1S/C17H21ClFN5/c1-24(18)9-3-8-20-16-15(12-6-7-12)11-21-17(23-16)22-14-5-2-4-13(19)10-14/h2,4-5,10-12H,3,6-9H2,1H3,(H2,20,21,22,23)
InChIKeyWFTHYUDFBSWUAZ-UHFFFAOYSA-N
MW349.84 g/mol
LogP4.12
Rot. Bonds8

About 4-N-[3-[chloro(methyl)amino]propyl]-5-cyclopropyl-2-N-(3-fluorophenyl)pyrimidine-2,4-diamine

4-N-[3-[chloro(methyl)amino]propyl]-5-cyclopropyl-2-N-(3-fluorophenyl)pyrimidine-2,4-diamine (PubChem CID 89092411) has the molecular formula C17H21ClFN5 and a molecular weight of 349.84 g/mol. Its IUPAC name is 4-N-[3-[chloro(methyl)amino]propyl]-5-cyclopropyl-2-N-(3-fluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-[chloro(methyl)amino]propyl]-5-cyclopropyl-2-N-(3-fluorophenyl)pyrimidine-2,4-diamine
PubChem CID89092411
Molecular FormulaC17H21ClFN5
Molecular Weight349.84 g/mol
Exact Mass349.15
IUPAC Name4-N-[3-[chloro(methyl)amino]propyl]-5-cyclopropyl-2-N-(3-fluorophenyl)pyrimidine-2,4-diamine
SMILESCN(Cl)CCCNc1nc(Nc2cccc(F)c2)ncc1C1CC1
InChIInChI=1S/C17H21ClFN5/c1-24(18)9-3-8-20-16-15(12-6-7-12)11-21-17(23-16)22-14-5-2-4-13(19)10-14/h2,4-5,10-12H,3,6-9H2,1H3,(H2,20,21,22,23)
InChIKeyWFTHYUDFBSWUAZ-UHFFFAOYSA-N
XLogP4.12
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]benzamide
CID 68623099
2-[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]acetonitrile
CID 68622170
N-[3-[[2-(3-aminoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 68622276
[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 68622905
N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225307
2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride
CID 90052201
3-[[5-cyclopropyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]propanamide
CID 68622908
4-N-(3-aminopropyl)-5-cyclopropyl-2-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine
CID 68624563
2-N-(3-chloro-4-fluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 90863021
N-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225381

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[chloro(methyl)amino]propyl]-5-cyclopropyl-2-N-(3-fluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-[chloro(methyl)amino]propyl]-5-cyclopropyl-2-N-(3-fluorophenyl)pyrimidine-2,4-diamine (CID 89092411) is 4-N-[3-[chloro(methyl)amino]propyl]-5-cyclopropyl-2-N-(3-fluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-[chloro(methyl)amino]propyl]-5-cyclopropyl-2-N-(3-fluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-[chloro(methyl)amino]propyl]-5-cyclopropyl-2-N-(3-fluorophenyl)pyrimidine-2,4-diamine is CN(Cl)CCCNc1nc(Nc2cccc(F)c2)ncc1C1CC1.
What is the InChIKey of 4-N-[3-[chloro(methyl)amino]propyl]-5-cyclopropyl-2-N-(3-fluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is WFTHYUDFBSWUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN5/c1-24(18)9-3-8-20-16-15(12-6-7-12)11-21-17(23-16)22-14-5-2-4-13(19)10-14/h2,4-5,10-12H,3,6-9H2,1H3,(H2,20,21,22,23).
What are the key properties of 4-N-[3-[chloro(methyl)amino]propyl]-5-cyclopropyl-2-N-(3-fluorophenyl)pyrimidine-2,4-diamine?
4-N-[3-[chloro(methyl)amino]propyl]-5-cyclopropyl-2-N-(3-fluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 349.84 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[chloro(methyl)amino]propyl]-5-cyclopropyl-2-N-(3-fluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 89092411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).