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

C38H47N5O3 — CID 21045829

IUPACN-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)NCc3ccc(CNc4nccc(NCC5CCCO5)n4)cc3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C38H47N5O3/c1-25-19-31-32(38(4,5)16-15-37(31,2)3)21-28(25)20-29-12-13-33(46-29)35(44)41-22-26-8-10-27(11-9-26)23-42-36-39-17-14-34(43-36)40-24-30-7-6-18-45-30/h8-14,17,19,21,30H,6-7,15-16,18,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)
InChIKeyGSGVGURZTOYHSG-UHFFFAOYSA-N
MW621.83 g/mol
LogP7.45
Rot. Bonds11

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

N-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (PubChem CID 21045829) has the molecular formula C38H47N5O3 and a molecular weight of 621.83 g/mol. Its IUPAC name is N-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
PubChem CID21045829
Molecular FormulaC38H47N5O3
Molecular Weight621.83 g/mol
Exact Mass621.37
IUPAC NameN-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)NCc3ccc(CNc4nccc(NCC5CCCO5)n4)cc3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C38H47N5O3/c1-25-19-31-32(38(4,5)16-15-37(31,2)3)21-28(25)20-29-12-13-33(46-29)35(44)41-22-26-8-10-27(11-9-26)23-42-36-39-17-14-34(43-36)40-24-30-7-6-18-45-30/h8-14,17,19,21,30H,6-7,15-16,18,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43)
InChIKeyGSGVGURZTOYHSG-UHFFFAOYSA-N
XLogP7.45
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.83
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (CID 21045829) is N-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is Cc1cc2c(cc1Cc1ccc(C(=O)NCc3ccc(CNc4nccc(NCC5CCCO5)n4)cc3)o1)C(C)(C)CCC2(C)C.
What is the InChIKey of N-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The InChIKey is GSGVGURZTOYHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O3/c1-25-19-31-32(38(4,5)16-15-37(31,2)3)21-28(25)20-29-12-13-33(46-29)35(44)41-22-26-8-10-27(11-9-26)23-42-36-39-17-14-34(43-36)40-24-30-7-6-18-45-30/h8-14,17,19,21,30H,6-7,15-16,18,20,22-24H2,1-5H3,(H,41,44)(H2,39,40,42,43).
What are the key properties of N-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
N-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide has a molecular weight of 621.83 g/mol, XLogP of 7.45, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 21045829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).