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

C22H28IN7O2 — CID 122186227

IUPACN-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)C1CC1
InChIInChI=1S/C22H28IN7O2/c23-18-14-26-21(29-19(18)24-9-4-10-25-20(31)15-7-8-15)27-16-5-3-6-17(13-16)28-22(32)30-11-1-2-12-30/h3,5-6,13-15H,1-2,4,7-12H2,(H,25,31)(H,28,32)(H2,24,26,27,29)
InChIKeyAQFMGFCVDBEMQE-UHFFFAOYSA-N
MW549.42 g/mol
LogP3.78
Rot. Bonds9

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

N-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (PubChem CID 122186227) has the molecular formula C22H28IN7O2 and a molecular weight of 549.42 g/mol. Its IUPAC name is N-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
PubChem CID122186227
Molecular FormulaC22H28IN7O2
Molecular Weight549.42 g/mol
Exact Mass549.13
IUPAC NameN-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)C1CC1
InChIInChI=1S/C22H28IN7O2/c23-18-14-26-21(29-19(18)24-9-4-10-25-20(31)15-7-8-15)27-16-5-3-6-17(13-16)28-22(32)30-11-1-2-12-30/h3,5-6,13-15H,1-2,4,7-12H2,(H,25,31)(H,28,32)(H2,24,26,27,29)
InChIKeyAQFMGFCVDBEMQE-UHFFFAOYSA-N
XLogP3.78
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.42
LogP ≤ 53.78
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

CID 89198479
CID 89198479
CID 89198415
CID 89198415
CID 89198389
CID 89198389
3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid
CID 68819718
N-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 142900361
N-[3-[[2-(3-aminoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 68622276
N-[3-[[5-bromo-4-[3-(thiophen-3-ylmethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 68818603
CID 89198503
CID 89198503
N-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 91003088
N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225307
N-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225381
CID 89198527
CID 89198527

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (CID 122186227) is N-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)C1CC1.
What is the InChIKey of N-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is AQFMGFCVDBEMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28IN7O2/c23-18-14-26-21(29-19(18)24-9-4-10-25-20(31)15-7-8-15)27-16-5-3-6-17(13-16)28-22(32)30-11-1-2-12-30/h3,5-6,13-15H,1-2,4,7-12H2,(H,25,31)(H,28,32)(H2,24,26,27,29).
What are the key properties of N-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 549.42 g/mol, XLogP of 3.78, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 122186227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).