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

C17H22N6O — CID 68623099

IUPAC3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]benzamide
SMILESNCCCNc1nc(Nc2cccc(C(N)=O)c2)ncc1C1CC1
InChIInChI=1S/C17H22N6O/c18-7-2-8-20-16-14(11-5-6-11)10-21-17(23-16)22-13-4-1-3-12(9-13)15(19)24/h1,3-4,9-11H,2,5-8,18H2,(H2,19,24)(H2,20,21,22,23)
InChIKeyJKOVMPADXLPXIW-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.96
Rot. Bonds8

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

3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]benzamide (PubChem CID 68623099) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]benzamide
PubChem CID68623099
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]benzamide
SMILESNCCCNc1nc(Nc2cccc(C(N)=O)c2)ncc1C1CC1
InChIInChI=1S/C17H22N6O/c18-7-2-8-20-16-14(11-5-6-11)10-21-17(23-16)22-13-4-1-3-12(9-13)15(19)24/h1,3-4,9-11H,2,5-8,18H2,(H2,19,24)(H2,20,21,22,23)
InChIKeyJKOVMPADXLPXIW-UHFFFAOYSA-N
XLogP1.96
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 68622905
2-[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]acetonitrile
CID 68622170
4-N-(3-aminopropyl)-2-N-(3H-benzimidazol-5-yl)-5-cyclopropylpyrimidine-2,4-diamine
CID 68622343
N-[3-[[2-(3-aminoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 68622276
4-N-(3-aminopropyl)-5-cyclopropyl-2-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine
CID 68624563
N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid
CID 68623449
3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propanamide
CID 68622843
N-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225381
3-[[5-cyclopropyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]propanamide
CID 68622908
4-N-[3-[chloro(methyl)amino]propyl]-5-cyclopropyl-2-N-(3-fluorophenyl)pyrimidine-2,4-diamine
CID 89092411
N-[3-[[2-[3-[(cyclopentylmethylamino)methyl]anilino]-5-cyclopropylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 91336501
3-[[5-cyclopropyl-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]propanamide
CID 68621998

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]benzamide (CID 68623099) is 3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]benzamide is NCCCNc1nc(Nc2cccc(C(N)=O)c2)ncc1C1CC1.
What is the InChIKey of 3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]benzamide?
The InChIKey is JKOVMPADXLPXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c18-7-2-8-20-16-14(11-5-6-11)10-21-17(23-16)22-13-4-1-3-12(9-13)15(19)24/h1,3-4,9-11H,2,5-8,18H2,(H2,19,24)(H2,20,21,22,23).
What are the key properties of 3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]benzamide?
3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]benzamide has a molecular weight of 326.40 g/mol, XLogP of 1.96, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 68623099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).