N-[3-[[4-(3-aminopropylamino)-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

C18H24IN7O — CID 91827516

IUPACN-[3-[[4-(3-aminopropylamino)-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESNCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I
InChIInChI=1S/C18H24IN7O/c19-15-12-22-17(25-16(15)21-8-4-7-20)23-13-5-3-6-14(11-13)24-18(27)26-9-1-2-10-26/h3,5-6,11-12H,1-2,4,7-10,20H2,(H,24,27)(H2,21,22,23,25)
InChIKeyZYLHCSSOEGIFAO-UHFFFAOYSA-N
MW481.34 g/mol
LogP3.21
Rot. Bonds7

About N-[3-[[4-(3-aminopropylamino)-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

N-[3-[[4-(3-aminopropylamino)-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (PubChem CID 91827516) has the molecular formula C18H24IN7O and a molecular weight of 481.34 g/mol. Its IUPAC name is N-[3-[[4-(3-aminopropylamino)-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(3-aminopropylamino)-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
PubChem CID91827516
Molecular FormulaC18H24IN7O
Molecular Weight481.34 g/mol
Exact Mass481.11
IUPAC NameN-[3-[[4-(3-aminopropylamino)-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESNCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I
InChIInChI=1S/C18H24IN7O/c19-15-12-22-17(25-16(15)21-8-4-7-20)23-13-5-3-6-14(11-13)24-18(27)26-9-1-2-10-26/h3,5-6,11-12H,1-2,4,7-10,20H2,(H,24,27)(H2,21,22,23,25)
InChIKeyZYLHCSSOEGIFAO-UHFFFAOYSA-N
XLogP3.21
TPSA108.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 948954
BX-320
CID 657138
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 39
CID 5330225
2-(phenylamino)-8-propyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330226
8-sec-Butyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330227
8-butyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330228
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 43
CID 5330229
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 45
CID 5330231
N-phenyl-4-[4-(trifluoromethyl)-2-pyrimidinyl]-1,4-diazepane-1-carboxamide
CID 2811904
N-phenyl-4-(pyrimidin-2-yl)piperazine-1-carboxamide
CID 736391
N2,N4-bis(3-aminophenyl)-5-fluoro-2,4-primidinediamine
CID 10215022
1-(4-Fluorophenyl)-3-propan-2-yl-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
CID 44412901

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(3-aminopropylamino)-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[4-(3-aminopropylamino)-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (CID 91827516) is N-[3-[[4-(3-aminopropylamino)-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[4-(3-aminopropylamino)-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[4-(3-aminopropylamino)-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I.
What is the InChIKey of N-[3-[[4-(3-aminopropylamino)-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is ZYLHCSSOEGIFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24IN7O/c19-15-12-22-17(25-16(15)21-8-4-7-20)23-13-5-3-6-14(11-13)24-18(27)26-9-1-2-10-26/h3,5-6,11-12H,1-2,4,7-10,20H2,(H,24,27)(H2,21,22,23,25).
What are the key properties of N-[3-[[4-(3-aminopropylamino)-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[4-(3-aminopropylamino)-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 481.34 g/mol, XLogP of 3.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(3-aminopropylamino)-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 91827516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).