5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]furan-2-carboxamide

C33H38N4O2 — CID 21045834

IUPAC5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)NCc3ccc(CNc4ncccn4)cc3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C33H38N4O2/c1-22-17-27-28(33(4,5)14-13-32(27,2)3)19-25(22)18-26-11-12-29(39-26)30(38)36-20-23-7-9-24(10-8-23)21-37-31-34-15-6-16-35-31/h6-12,15-17,19H,13-14,18,20-21H2,1-5H3,(H,36,38)(H,34,35,37)
InChIKeyBWHICKVEBDPGMZ-UHFFFAOYSA-N
MW522.69 g/mol
LogP6.86
Rot. Bonds8

About 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]furan-2-carboxamide

5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]furan-2-carboxamide (PubChem CID 21045834) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]furan-2-carboxamide
PubChem CID21045834
Molecular FormulaC33H38N4O2
Molecular Weight522.69 g/mol
Exact Mass522.30
IUPAC Name5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)NCc3ccc(CNc4ncccn4)cc3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C33H38N4O2/c1-22-17-27-28(33(4,5)14-13-32(27,2)3)19-25(22)18-26-11-12-29(39-26)30(38)36-20-23-7-9-24(10-8-23)21-37-31-34-15-6-16-35-31/h6-12,15-17,19H,13-14,18,20-21H2,1-5H3,(H,36,38)(H,34,35,37)
InChIKeyBWHICKVEBDPGMZ-UHFFFAOYSA-N
XLogP6.86
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]furan-2-carboxamide with MolForge

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Related Compounds

N-[(5-methylpyrazin-2-yl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 9910626
5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-ylmethyl)-furan-2-carboxylic acid 3-[(2-{[(R)-1-(tetrahydro-furan-2-yl)methyl]-amino}-pyrimidin-4-ylamino)-methyl]-benzylamide
CID 10394119
3,5-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]furan-2-carboxamide
CID 16067639
5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-ylmethyl)-furan-2-carboxylic acid 3-({4-[(tetrahydro-furan-2-ylmethyl)-amino]-pyrimidin-2-ylamino}-methyl)-benzylamide
CID 21045805
5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-ylmethyl)-furan-2-carboxylic acid 4-[(5-trifluoromethyl-pyrimidin-2-ylamino)-methyl]-benzylamide
CID 21045807
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
5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-ylmethyl)-furan-2-carboxylic acid 3-(pyrimidin-2-ylaminomethyl)-benzylamide
CID 21045818
N-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]cyclohexyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21045828
5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-ylmethyl)-furan-2-carboxylic acid 4-({4-[(tetrahydro-furan-2-ylmethyl)-amino]-pyrimidin-2-ylamino}-methyl)-benzylamide
CID 21045829
5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[4-[(pyrimidin-2-ylamino)methyl]cyclohexyl]methyl]furan-2-carboxamide
CID 21045833
6-Methyl-2-[3-({[5-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-ylmethyl)-furan-2-carbonyl]-amino}-methyl)-benzylamino]-pyrimidine-4-carboxylic acid methyl ester
CID 21046569
5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-ylmethyl)-furan-2-carboxylic acid 3-{[2-(2-methoxy-ethylamino)-pyrimidin-4-ylamino]-methyl}-benzylamide
CID 21047516

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]furan-2-carboxamide?
The IUPAC name of 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]furan-2-carboxamide (CID 21045834) is 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]furan-2-carboxamide?
The canonical SMILES for 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]furan-2-carboxamide is Cc1cc2c(cc1Cc1ccc(C(=O)NCc3ccc(CNc4ncccn4)cc3)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-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]furan-2-carboxamide?
The InChIKey is BWHICKVEBDPGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O2/c1-22-17-27-28(33(4,5)14-13-32(27,2)3)19-25(22)18-26-11-12-29(39-26)30(38)36-20-23-7-9-24(10-8-23)21-37-31-34-15-6-16-35-31/h6-12,15-17,19H,13-14,18,20-21H2,1-5H3,(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-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]furan-2-carboxamide?
5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]furan-2-carboxamide has a molecular weight of 522.69 g/mol, XLogP of 6.86, 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-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]furan-2-carboxamide is sourced from PubChem (CID 21045834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).