5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[3-[(pyrimidin-2-ylamino)methyl]cyclohexyl]methyl]furan-2-carboxamide

C33H44N4O2 — CID 21045817

IUPAC5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[3-[(pyrimidin-2-ylamino)methyl]cyclohexyl]methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)NCC3CCCC(CNc4ncccn4)C3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C33H44N4O2/c1-22-16-27-28(33(4,5)13-12-32(27,2)3)19-25(22)18-26-10-11-29(39-26)30(38)36-20-23-8-6-9-24(17-23)21-37-31-34-14-7-15-35-31/h7,10-11,14-16,19,23-24H,6,8-9,12-13,17-18,20-21H2,1-5H3,(H,36,38)(H,34,35,37)
InChIKeyUNFRYQPKQNCOTR-UHFFFAOYSA-N
MW528.74 g/mol
LogP6.97
Rot. Bonds8

About 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[3-[(pyrimidin-2-ylamino)methyl]cyclohexyl]methyl]furan-2-carboxamide

5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[3-[(pyrimidin-2-ylamino)methyl]cyclohexyl]methyl]furan-2-carboxamide (PubChem CID 21045817) has the molecular formula C33H44N4O2 and a molecular weight of 528.74 g/mol. Its IUPAC name is 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[3-[(pyrimidin-2-ylamino)methyl]cyclohexyl]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[3-[(pyrimidin-2-ylamino)methyl]cyclohexyl]methyl]furan-2-carboxamide
PubChem CID21045817
Molecular FormulaC33H44N4O2
Molecular Weight528.74 g/mol
Exact Mass528.35
IUPAC Name5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[3-[(pyrimidin-2-ylamino)methyl]cyclohexyl]methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)NCC3CCCC(CNc4ncccn4)C3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C33H44N4O2/c1-22-16-27-28(33(4,5)13-12-32(27,2)3)19-25(22)18-26-10-11-29(39-26)30(38)36-20-23-8-6-9-24(17-23)21-37-31-34-14-7-15-35-31/h7,10-11,14-16,19,23-24H,6,8-9,12-13,17-18,20-21H2,1-5H3,(H,36,38)(H,34,35,37)
InChIKeyUNFRYQPKQNCOTR-UHFFFAOYSA-N
XLogP6.97
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[3-[(pyrimidin-2-ylamino)methyl]cyclohexyl]methyl]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[3-[(pyrimidin-2-ylamino)methyl]cyclohexyl]methyl]furan-2-carboxamide?
The IUPAC name of 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[3-[(pyrimidin-2-ylamino)methyl]cyclohexyl]methyl]furan-2-carboxamide (CID 21045817) is 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[3-[(pyrimidin-2-ylamino)methyl]cyclohexyl]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[3-[(pyrimidin-2-ylamino)methyl]cyclohexyl]methyl]furan-2-carboxamide?
The canonical SMILES for 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[3-[(pyrimidin-2-ylamino)methyl]cyclohexyl]methyl]furan-2-carboxamide is Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCCC(CNc4ncccn4)C3)o1)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[3-[(pyrimidin-2-ylamino)methyl]cyclohexyl]methyl]furan-2-carboxamide?
The InChIKey is UNFRYQPKQNCOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O2/c1-22-16-27-28(33(4,5)13-12-32(27,2)3)19-25(22)18-26-10-11-29(39-26)30(38)36-20-23-8-6-9-24(17-23)21-37-31-34-14-7-15-35-31/h7,10-11,14-16,19,23-24H,6,8-9,12-13,17-18,20-21H2,1-5H3,(H,36,38)(H,34,35,37).
What are the key properties of 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[3-[(pyrimidin-2-ylamino)methyl]cyclohexyl]methyl]furan-2-carboxamide?
5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[3-[(pyrimidin-2-ylamino)methyl]cyclohexyl]methyl]furan-2-carboxamide has a molecular weight of 528.74 g/mol, XLogP of 6.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[3-[(pyrimidin-2-ylamino)methyl]cyclohexyl]methyl]furan-2-carboxamide is sourced from PubChem (CID 21045817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).