1-[1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]urea

C22H27N5O2 — CID 157179534

IUPAC1-[1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NC2CCN(c3ncnc4c3C=CC4)CC2)cc1
InChIInChI=1S/C22H27N5O2/c1-29-18-7-5-16(6-8-18)9-12-23-22(28)26-17-10-13-27(14-11-17)21-19-3-2-4-20(19)24-15-25-21/h2-3,5-8,15,17H,4,9-14H2,1H3,(H2,23,26,28)
InChIKeyAOKGVQLPWXCOTO-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.57
Rot. Bonds6

About 1-[1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]urea

1-[1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]urea (PubChem CID 157179534) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]urea
PubChem CID157179534
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-[1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NC2CCN(c3ncnc4c3C=CC4)CC2)cc1
InChIInChI=1S/C22H27N5O2/c1-29-18-7-5-16(6-8-18)9-12-23-22(28)26-17-10-13-27(14-11-17)21-19-3-2-4-20(19)24-15-25-21/h2-3,5-8,15,17H,4,9-14H2,1H3,(H2,23,26,28)
InChIKeyAOKGVQLPWXCOTO-UHFFFAOYSA-N
XLogP2.57
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]urea with MolForge

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Related Compounds

1-[2-(4-methoxyphenyl)ethyl]-3-(1-methylpiperidin-4-yl)urea
CID 11493037
1-[2-(4-fluorophenyl)ethyl]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea
CID 90114853
1-(3-hydroxycyclohexyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 71786236
1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 55740254
1-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 91626201
1-[3-(4-methoxyphenyl)propyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
CID 94441247
1-[2-(4-methoxyphenyl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 33425141
1-[2-(4-methoxyphenyl)ethyl]-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564273
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988
1-cyclohexyl-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
CID 108891509
2-[4-[(4-methoxyphenyl)methylcarbamoylamino]piperidin-1-yl]-N-methylacetamide
CID 34700282
4-benzamido-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 127163757

Frequently Asked Questions

What is the IUPAC name of 1-[1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-[1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]urea (CID 157179534) is 1-[1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]urea is COc1ccc(CCNC(=O)NC2CCN(c3ncnc4c3C=CC4)CC2)cc1.
What is the InChIKey of 1-[1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]urea?
The InChIKey is AOKGVQLPWXCOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-29-18-7-5-16(6-8-18)9-12-23-22(28)26-17-10-13-27(14-11-17)21-19-3-2-4-20(19)24-15-25-21/h2-3,5-8,15,17H,4,9-14H2,1H3,(H2,23,26,28).
What are the key properties of 1-[1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]urea?
1-[1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]urea has a molecular weight of 393.49 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 157179534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).