5-iodo-4-N-[3-(8-methyl-2-morpholin-4-ylquinolin-3-yl)propyl]pyrimidine-2,4-diamine

C21H25IN6O — CID 90272808

IUPAC5-iodo-4-N-[3-(8-methyl-2-morpholin-4-ylquinolin-3-yl)propyl]pyrimidine-2,4-diamine
SMILESCc1cccc2cc(CCCNc3nc(N)ncc3I)c(N3CCOCC3)nc12
InChIInChI=1S/C21H25IN6O/c1-14-4-2-5-15-12-16(20(26-18(14)15)28-8-10-29-11-9-28)6-3-7-24-19-17(22)13-25-21(23)27-19/h2,4-5,12-13H,3,6-11H2,1H3,(H3,23,24,25,27)
InChIKeyHHEXLXGFLWBGKP-UHFFFAOYSA-N
MW504.38 g/mol
LogP3.40
Rot. Bonds6

About 5-iodo-4-N-[3-(8-methyl-2-morpholin-4-ylquinolin-3-yl)propyl]pyrimidine-2,4-diamine

5-iodo-4-N-[3-(8-methyl-2-morpholin-4-ylquinolin-3-yl)propyl]pyrimidine-2,4-diamine (PubChem CID 90272808) has the molecular formula C21H25IN6O and a molecular weight of 504.38 g/mol. Its IUPAC name is 5-iodo-4-N-[3-(8-methyl-2-morpholin-4-ylquinolin-3-yl)propyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-iodo-4-N-[3-(8-methyl-2-morpholin-4-ylquinolin-3-yl)propyl]pyrimidine-2,4-diamine
PubChem CID90272808
Molecular FormulaC21H25IN6O
Molecular Weight504.38 g/mol
Exact Mass504.11
IUPAC Name5-iodo-4-N-[3-(8-methyl-2-morpholin-4-ylquinolin-3-yl)propyl]pyrimidine-2,4-diamine
SMILESCc1cccc2cc(CCCNc3nc(N)ncc3I)c(N3CCOCC3)nc12
InChIInChI=1S/C21H25IN6O/c1-14-4-2-5-15-12-16(20(26-18(14)15)28-8-10-29-11-9-28)6-3-7-24-19-17(22)13-25-21(23)27-19/h2,4-5,12-13H,3,6-11H2,1H3,(H3,23,24,25,27)
InChIKeyHHEXLXGFLWBGKP-UHFFFAOYSA-N
XLogP3.40
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-N-[3-(8-methyl-2-morpholin-4-ylquinolin-3-yl)propyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-iodo-4-N-[3-(8-methyl-2-morpholin-4-ylquinolin-3-yl)propyl]pyrimidine-2,4-diamine (CID 90272808) is 5-iodo-4-N-[3-(8-methyl-2-morpholin-4-ylquinolin-3-yl)propyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-iodo-4-N-[3-(8-methyl-2-morpholin-4-ylquinolin-3-yl)propyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-iodo-4-N-[3-(8-methyl-2-morpholin-4-ylquinolin-3-yl)propyl]pyrimidine-2,4-diamine is Cc1cccc2cc(CCCNc3nc(N)ncc3I)c(N3CCOCC3)nc12.
What is the InChIKey of 5-iodo-4-N-[3-(8-methyl-2-morpholin-4-ylquinolin-3-yl)propyl]pyrimidine-2,4-diamine?
The InChIKey is HHEXLXGFLWBGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25IN6O/c1-14-4-2-5-15-12-16(20(26-18(14)15)28-8-10-29-11-9-28)6-3-7-24-19-17(22)13-25-21(23)27-19/h2,4-5,12-13H,3,6-11H2,1H3,(H3,23,24,25,27).
What are the key properties of 5-iodo-4-N-[3-(8-methyl-2-morpholin-4-ylquinolin-3-yl)propyl]pyrimidine-2,4-diamine?
5-iodo-4-N-[3-(8-methyl-2-morpholin-4-ylquinolin-3-yl)propyl]pyrimidine-2,4-diamine has a molecular weight of 504.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-N-[3-(8-methyl-2-morpholin-4-ylquinolin-3-yl)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 90272808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).