ethane;4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide

C28H37N5O2 — CID 166164496

IUPACethane;4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide
SMILESCC.CC/C=C(/C=C(\CC)c1ccccc1)Nc1nc2c(c(N3CCOCC3)n1)CC(C(N)=O)=C2
InChIInChI=1S/C26H31N5O2.C2H6/c1-3-8-21(15-18(4-2)19-9-6-5-7-10-19)28-26-29-23-17-20(24(27)32)16-22(23)25(30-26)31-11-13-33-14-12-31;1-2/h5-10,15,17H,3-4,11-14,16H2,1-2H3,(H2,27,32)(H,28,29,30);1-2H3/b18-15+,21-8-;
InChIKeySLWFICMTEKPLHL-IDNAUUJISA-N
MW475.64 g/mol
LogP4.96
Rot. Bonds8

About ethane;4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide

ethane;4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide (PubChem CID 166164496) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is ethane;4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Nameethane;4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide
PubChem CID166164496
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC Nameethane;4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide
SMILESCC.CC/C=C(/C=C(\CC)c1ccccc1)Nc1nc2c(c(N3CCOCC3)n1)CC(C(N)=O)=C2
InChIInChI=1S/C26H31N5O2.C2H6/c1-3-8-21(15-18(4-2)19-9-6-5-7-10-19)28-26-29-23-17-20(24(27)32)16-22(23)25(30-26)31-11-13-33-14-12-31;1-2/h5-10,15,17H,3-4,11-14,16H2,1-2H3,(H2,27,32)(H,28,29,30);1-2H3/b18-15+,21-8-;
InChIKeySLWFICMTEKPLHL-IDNAUUJISA-N
XLogP4.96
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide?
The IUPAC name of ethane;4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide (CID 166164496) is ethane;4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide.
What is the SMILES notation for ethane;4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide?
The canonical SMILES for ethane;4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide is CC.CC/C=C(/C=C(\CC)c1ccccc1)Nc1nc2c(c(N3CCOCC3)n1)CC(C(N)=O)=C2.
What is the InChIKey of ethane;4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide?
The InChIKey is SLWFICMTEKPLHL-IDNAUUJISA-N. The full InChI is InChI=1S/C26H31N5O2.C2H6/c1-3-8-21(15-18(4-2)19-9-6-5-7-10-19)28-26-29-23-17-20(24(27)32)16-22(23)25(30-26)31-11-13-33-14-12-31;1-2/h5-10,15,17H,3-4,11-14,16H2,1-2H3,(H2,27,32)(H,28,29,30);1-2H3/b18-15+,21-8-;.
What are the key properties of ethane;4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide?
ethane;4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide has a molecular weight of 475.64 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide is sourced from PubChem (CID 166164496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).