3-(3-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide

C21H23ClN6O — CID 122314750

IUPAC3-(3-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide
SMILESCc1ccnc(Nc2cc(NCCNC(=O)CCc3cccc(Cl)c3)ncn2)c1
InChIInChI=1S/C21H23ClN6O/c1-15-7-8-23-19(11-15)28-20-13-18(26-14-27-20)24-9-10-25-21(29)6-5-16-3-2-4-17(22)12-16/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,25,29)(H2,23,24,26,27,28)
InChIKeyKDWGBKHVTLCEFP-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.74
Rot. Bonds9

About 3-(3-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide

3-(3-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide (PubChem CID 122314750) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide
PubChem CID122314750
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC Name3-(3-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide
SMILESCc1ccnc(Nc2cc(NCCNC(=O)CCc3cccc(Cl)c3)ncn2)c1
InChIInChI=1S/C21H23ClN6O/c1-15-7-8-23-19(11-15)28-20-13-18(26-14-27-20)24-9-10-25-21(29)6-5-16-3-2-4-17(22)12-16/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,25,29)(H2,23,24,26,27,28)
InChIKeyKDWGBKHVTLCEFP-UHFFFAOYSA-N
XLogP3.74
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]propanamide
CID 122326910
3-(3-chlorophenyl)-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 122327995
4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122314519
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]butanamide
CID 122314104
2-(4-methyl-6-oxopyrimidin-1-yl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]acetamide
CID 122314809
1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122314842
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]furan-3-carboxamide
CID 122314731
3-(3-chlorophenyl)-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]propanamide
CID 122292804
1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122314584
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 122315627
2,4-difluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122314561
6-[2-(3-chlorophenyl)ethylamino]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109355427

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide?
The IUPAC name of 3-(3-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide (CID 122314750) is 3-(3-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide is Cc1ccnc(Nc2cc(NCCNC(=O)CCc3cccc(Cl)c3)ncn2)c1.
What is the InChIKey of 3-(3-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide?
The InChIKey is KDWGBKHVTLCEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-15-7-8-23-19(11-15)28-20-13-18(26-14-27-20)24-9-10-25-21(29)6-5-16-3-2-4-17(22)12-16/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,25,29)(H2,23,24,26,27,28).
What are the key properties of 3-(3-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide?
3-(3-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide has a molecular weight of 410.91 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide is sourced from PubChem (CID 122314750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).