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

C26H31N5O2 — CID 166164497

IUPAC4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide
SMILESCC/C=C(/C=C(\CC)c1ccccc1)Nc1nc2c(c(N3CCOCC3)n1)CC(C(N)=O)=C2
InChIInChI=1S/C26H31N5O2/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/h5-10,15,17H,3-4,11-14,16H2,1-2H3,(H2,27,32)(H,28,29,30)/b18-15+,21-8-
InChIKeyBQUXIEZFRNPRHN-LXQLMJPWSA-N
MW445.57 g/mol
LogP3.94
Rot. Bonds8

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

4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide (PubChem CID 166164497) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide
PubChem CID166164497
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide
SMILESCC/C=C(/C=C(\CC)c1ccccc1)Nc1nc2c(c(N3CCOCC3)n1)CC(C(N)=O)=C2
InChIInChI=1S/C26H31N5O2/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/h5-10,15,17H,3-4,11-14,16H2,1-2H3,(H2,27,32)(H,28,29,30)/b18-15+,21-8-
InChIKeyBQUXIEZFRNPRHN-LXQLMJPWSA-N
XLogP3.94
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.94
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 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 4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide (CID 166164497) is 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 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 4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide is CC/C=C(/C=C(\CC)c1ccccc1)Nc1nc2c(c(N3CCOCC3)n1)CC(C(N)=O)=C2.
What is the InChIKey of 4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide?
The InChIKey is BQUXIEZFRNPRHN-LXQLMJPWSA-N. The full InChI is InChI=1S/C26H31N5O2/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/h5-10,15,17H,3-4,11-14,16H2,1-2H3,(H2,27,32)(H,28,29,30)/b18-15+,21-8-.
What are the key properties of 4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide?
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 445.57 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 166164497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).