4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide

C19H24BrN5O2 — CID 86934503

IUPAC4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide
SMILESO=C(NCCCNc1cc(N2CCCC2CO)ncn1)c1ccc(Br)cc1
InChIInChI=1S/C19H24BrN5O2/c20-15-6-4-14(5-7-15)19(27)22-9-2-8-21-17-11-18(24-13-23-17)25-10-1-3-16(25)12-26/h4-7,11,13,16,26H,1-3,8-10,12H2,(H,22,27)(H,21,23,24)
InChIKeyVXFQIVUISKLGBJ-UHFFFAOYSA-N
MW434.34 g/mol
LogP2.43
Rot. Bonds8

About 4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide

4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide (PubChem CID 86934503) has the molecular formula C19H24BrN5O2 and a molecular weight of 434.34 g/mol. Its IUPAC name is 4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide
PubChem CID86934503
Molecular FormulaC19H24BrN5O2
Molecular Weight434.34 g/mol
Exact Mass433.11
IUPAC Name4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide
SMILESO=C(NCCCNc1cc(N2CCCC2CO)ncn1)c1ccc(Br)cc1
InChIInChI=1S/C19H24BrN5O2/c20-15-6-4-14(5-7-15)19(27)22-9-2-8-21-17-11-18(24-13-23-17)25-10-1-3-16(25)12-26/h4-7,11,13,16,26H,1-3,8-10,12H2,(H,22,27)(H,21,23,24)
InChIKeyVXFQIVUISKLGBJ-UHFFFAOYSA-N
XLogP2.43
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.34
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]pyrazine-2-carboxamide
CID 95764071
2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]acetic acid
CID 122047255
3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 133301171
[(2R)-1-[6-[2-(4-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763864
[1-[6-[2-(2,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133299034
[(2R)-1-[6-[2-(3-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763918
[(2S)-1-[6-[2-(3-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763919
[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 80795011
4-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-2-phenylbutan-2-ol
CID 133495720
[(2S)-1-[6-[2-(2-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763829
[1-[6-[(1-methylcyclopentyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133293728
[(2S)-1-[6-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 124739509

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide (CID 86934503) is 4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide is O=C(NCCCNc1cc(N2CCCC2CO)ncn1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide?
The InChIKey is VXFQIVUISKLGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN5O2/c20-15-6-4-14(5-7-15)19(27)22-9-2-8-21-17-11-18(24-13-23-17)25-10-1-3-16(25)12-26/h4-7,11,13,16,26H,1-3,8-10,12H2,(H,22,27)(H,21,23,24).
What are the key properties of 4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide?
4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide has a molecular weight of 434.34 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide is sourced from PubChem (CID 86934503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).