4-[[5-[5-[(2-aminoacetyl)amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide

C21H27N7O2 — CID 90052269

IUPAC4-[[5-[5-[(2-aminoacetyl)amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide
SMILESCCCNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C#CCCCNC(=O)CN
InChIInChI=1S/C21H27N7O2/c1-2-11-25-20-16(6-4-3-5-12-24-18(29)13-22)14-26-21(28-20)27-17-9-7-15(8-10-17)19(23)30/h7-10,14H,2-3,5,11-13,22H2,1H3,(H2,23,30)(H,24,29)(H2,25,26,27,28)
InChIKeyPCZCTRNROJRQAG-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.35
Rot. Bonds10

About 4-[[5-[5-[(2-aminoacetyl)amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide

4-[[5-[5-[(2-aminoacetyl)amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide (PubChem CID 90052269) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-[[5-[5-[(2-aminoacetyl)amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[5-[5-[(2-aminoacetyl)amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide
PubChem CID90052269
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name4-[[5-[5-[(2-aminoacetyl)amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide
SMILESCCCNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C#CCCCNC(=O)CN
InChIInChI=1S/C21H27N7O2/c1-2-11-25-20-16(6-4-3-5-12-24-18(29)13-22)14-26-21(28-20)27-17-9-7-15(8-10-17)19(23)30/h7-10,14H,2-3,5,11-13,22H2,1H3,(H2,23,30)(H,24,29)(H2,25,26,27,28)
InChIKeyPCZCTRNROJRQAG-UHFFFAOYSA-N
XLogP1.35
TPSA148.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-[5-[[(E)-8-(dimethylamino)-2-methyl-5-oxooct-6-en-2-yl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide
CID 149328945
tert-butyl N-butyl-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]carbamate
CID 90053092
N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
CID 90053411
(E)-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-propylbut-2-enamide
CID 90052360
(2S)-N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]-methylamino]propanamide
CID 122500035
tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate
CID 90052764
4-[[5-(5-aminopent-1-ynyl)-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate;dihydrochloride
CID 159687507
4-[[5-(5-aminopent-1-ynyl)-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile;4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 158718491
(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-(quinoxalin-6-ylamino)pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide
CID 90053536
tert-butyl 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate
CID 153188837
(2S)-2-(methylamino)-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide
CID 90052936
4-(dimethylamino)-N-methyl-N-[2-oxo-2-[5-[4-(propylamino)-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-5-yl]pent-4-ynylamino]ethyl]but-2-enamide
CID 123722218

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-[(2-aminoacetyl)amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[5-[5-[(2-aminoacetyl)amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide (CID 90052269) is 4-[[5-[5-[(2-aminoacetyl)amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[5-[5-[(2-aminoacetyl)amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[5-[5-[(2-aminoacetyl)amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide is CCCNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C#CCCCNC(=O)CN.
What is the InChIKey of 4-[[5-[5-[(2-aminoacetyl)amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide?
The InChIKey is PCZCTRNROJRQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-2-11-25-20-16(6-4-3-5-12-24-18(29)13-22)14-26-21(28-20)27-17-9-7-15(8-10-17)19(23)30/h7-10,14H,2-3,5,11-13,22H2,1H3,(H2,23,30)(H,24,29)(H2,25,26,27,28).
What are the key properties of 4-[[5-[5-[(2-aminoacetyl)amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide?
4-[[5-[5-[(2-aminoacetyl)amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide has a molecular weight of 409.49 g/mol, XLogP of 1.35, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-[(2-aminoacetyl)amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 90052269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).