(2S)-2-amino-5-(diaminomethylideneamino)-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide

C14H26N8O — CID 46879796

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide
SMILESCN(CCCNC(=O)[C@@H](N)CCCN=C(N)N)c1ncccn1
InChIInChI=1S/C14H26N8O/c1-22(14-20-7-3-8-21-14)10-4-9-18-12(23)11(15)5-2-6-19-13(16)17/h3,7-8,11H,2,4-6,9-10,15H2,1H3,(H,18,23)(H4,16,17,19)/t11-/m0/s1
InChIKeyMGBQIKZAQJSOOM-NSHDSACASA-N
MW322.42 g/mol
LogP-1.20
Rot. Bonds10

About (2S)-2-amino-5-(diaminomethylideneamino)-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide

(2S)-2-amino-5-(diaminomethylideneamino)-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide (PubChem CID 46879796) has the molecular formula C14H26N8O and a molecular weight of 322.42 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide
PubChem CID46879796
Molecular FormulaC14H26N8O
Molecular Weight322.42 g/mol
Exact Mass322.22
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide
SMILESCN(CCCNC(=O)[C@@H](N)CCCN=C(N)N)c1ncccn1
InChIInChI=1S/C14H26N8O/c1-22(14-20-7-3-8-21-14)10-4-9-18-12(23)11(15)5-2-6-19-13(16)17/h3,7-8,11H,2,4-6,9-10,15H2,1H3,(H,18,23)(H4,16,17,19)/t11-/m0/s1
InChIKeyMGBQIKZAQJSOOM-NSHDSACASA-N
XLogP-1.20
TPSA148.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 11516136
N-cyclopropyl-1-(pyrimidin-2-yl)piperidine-4-carboxamide
CID 17590602
N-[1-(pyrimidin-2-yl)piperidin-4-yl]acetamide
CID 47208637
1-{2-[2-(Pyrimidin-2-ylamino)-ethylamino]-acetyl}-pyrrolidine-2-carbonitrile
CID 11747757
cis-((3R,4R)-3,4-difluoropyrrolidin-1-yl)((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565582
cis-((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone
CID 44565583
cis-azetidin-1-yl((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565584
cis-(3-fluoroazetidin-1-yl)((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565585
cis-((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)(pyrrolidin-1-yl)methanone
CID 44565889
cis-((R)-3-fluoropyrrolidin-1-yl)((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565890
cis-((S)-3-fluoropyrrolidin-1-yl)((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565891
cis-((3S,4R)-3,4-difluoropyrrolidin-1-yl)((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565892

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide (CID 46879796) is (2S)-2-amino-5-(diaminomethylideneamino)-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide is CN(CCCNC(=O)[C@@H](N)CCCN=C(N)N)c1ncccn1.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide?
The InChIKey is MGBQIKZAQJSOOM-NSHDSACASA-N. The full InChI is InChI=1S/C14H26N8O/c1-22(14-20-7-3-8-21-14)10-4-9-18-12(23)11(15)5-2-6-19-13(16)17/h3,7-8,11H,2,4-6,9-10,15H2,1H3,(H,18,23)(H4,16,17,19)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide?
(2S)-2-amino-5-(diaminomethylideneamino)-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide has a molecular weight of 322.42 g/mol, XLogP of -1.20, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide is sourced from PubChem (CID 46879796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).