1-[4-(cyclopentylamino)-2-[4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-3-ethyl-1-methylurea

C25H35N7O2 — CID 143652668

IUPAC1-[4-(cyclopentylamino)-2-[4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-3-ethyl-1-methylurea
SMILESCCNC(=O)N(C)c1cnc(Nc2ccc(C(=O)N3CCCCC3)cc2)nc1NC1CCCC1
InChIInChI=1S/C25H35N7O2/c1-3-26-25(34)31(2)21-17-27-24(30-22(21)28-19-9-5-6-10-19)29-20-13-11-18(12-14-20)23(33)32-15-7-4-8-16-32/h11-14,17,19H,3-10,15-16H2,1-2H3,(H,26,34)(H2,27,28,29,30)
InChIKeyWEDJPLOPUDLFEJ-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.37
Rot. Bonds7

About 1-[4-(cyclopentylamino)-2-[4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-3-ethyl-1-methylurea

1-[4-(cyclopentylamino)-2-[4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-3-ethyl-1-methylurea (PubChem CID 143652668) has the molecular formula C25H35N7O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-[4-(cyclopentylamino)-2-[4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-3-ethyl-1-methylurea.

Molecular Properties

Compound Name1-[4-(cyclopentylamino)-2-[4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-3-ethyl-1-methylurea
PubChem CID143652668
Molecular FormulaC25H35N7O2
Molecular Weight465.60 g/mol
Exact Mass465.29
IUPAC Name1-[4-(cyclopentylamino)-2-[4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-3-ethyl-1-methylurea
SMILESCCNC(=O)N(C)c1cnc(Nc2ccc(C(=O)N3CCCCC3)cc2)nc1NC1CCCC1
InChIInChI=1S/C25H35N7O2/c1-3-26-25(34)31(2)21-17-27-24(30-22(21)28-19-9-5-6-10-19)29-20-13-11-18(12-14-20)23(33)32-15-7-4-8-16-32/h11-14,17,19H,3-10,15-16H2,1-2H3,(H,26,34)(H2,27,28,29,30)
InChIKeyWEDJPLOPUDLFEJ-UHFFFAOYSA-N
XLogP4.37
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-(cyclopentylamino)-2-[4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-3-ethyl-1-methylurea with MolForge

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Related Compounds

[4-[[4-(cyclopentylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58464688
N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 58809834
[2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]carbamic acid
CID 69494444
N-[2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 68850562
N-[4-[[4-(cyclohexylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]-N-methylacetamide
CID 11660432
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387728
[4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58464695
methane;2-methyl-N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]propanamide
CID 159245738
2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 69494697
[2-[4-(diethylamino)anilino]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249349
N-[3-[[[2-[4-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 90697814
[4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387714

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentylamino)-2-[4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-3-ethyl-1-methylurea?
The IUPAC name of 1-[4-(cyclopentylamino)-2-[4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-3-ethyl-1-methylurea (CID 143652668) is 1-[4-(cyclopentylamino)-2-[4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-3-ethyl-1-methylurea.
What is the SMILES notation for 1-[4-(cyclopentylamino)-2-[4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-3-ethyl-1-methylurea?
The canonical SMILES for 1-[4-(cyclopentylamino)-2-[4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-3-ethyl-1-methylurea is CCNC(=O)N(C)c1cnc(Nc2ccc(C(=O)N3CCCCC3)cc2)nc1NC1CCCC1.
What is the InChIKey of 1-[4-(cyclopentylamino)-2-[4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-3-ethyl-1-methylurea?
The InChIKey is WEDJPLOPUDLFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O2/c1-3-26-25(34)31(2)21-17-27-24(30-22(21)28-19-9-5-6-10-19)29-20-13-11-18(12-14-20)23(33)32-15-7-4-8-16-32/h11-14,17,19H,3-10,15-16H2,1-2H3,(H,26,34)(H2,27,28,29,30).
What are the key properties of 1-[4-(cyclopentylamino)-2-[4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-3-ethyl-1-methylurea?
1-[4-(cyclopentylamino)-2-[4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-3-ethyl-1-methylurea has a molecular weight of 465.60 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopentylamino)-2-[4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-3-ethyl-1-methylurea is sourced from PubChem (CID 143652668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).