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

C37H45N5O3 — CID 21047583

IUPACN-[[3-[[(4-morpholin-4-ylpyrimidin-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)NCc3cccc(CNc4nccc(N5CCOCC5)n4)c3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C37H45N5O3/c1-25-19-30-31(37(4,5)13-12-36(30,2)3)22-28(25)21-29-9-10-32(45-29)34(43)39-23-26-7-6-8-27(20-26)24-40-35-38-14-11-33(41-35)42-15-17-44-18-16-42/h6-11,14,19-20,22H,12-13,15-18,21,23-24H2,1-5H3,(H,39,43)(H,38,40,41)
InChIKeyUXLPSQVGLDDXQU-UHFFFAOYSA-N
MW607.80 g/mol
LogP6.70
Rot. Bonds9

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

N-[[3-[[(4-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (PubChem CID 21047583) has the molecular formula C37H45N5O3 and a molecular weight of 607.80 g/mol. Its IUPAC name is N-[[3-[[(4-morpholin-4-ylpyrimidin-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-[[3-[[(4-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
PubChem CID21047583
Molecular FormulaC37H45N5O3
Molecular Weight607.80 g/mol
Exact Mass607.35
IUPAC NameN-[[3-[[(4-morpholin-4-ylpyrimidin-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)NCc3cccc(CNc4nccc(N5CCOCC5)n4)c3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C37H45N5O3/c1-25-19-30-31(37(4,5)13-12-36(30,2)3)22-28(25)21-29-9-10-32(45-29)34(43)39-23-26-7-6-8-27(20-26)24-40-35-38-14-11-33(41-35)42-15-17-44-18-16-42/h6-11,14,19-20,22H,12-13,15-18,21,23-24H2,1-5H3,(H,39,43)(H,38,40,41)
InChIKeyUXLPSQVGLDDXQU-UHFFFAOYSA-N
XLogP6.70
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[(4-morpholin-4-ylpyrimidin-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-[[3-[[(4-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (CID 21047583) is N-[[3-[[(4-morpholin-4-ylpyrimidin-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-[[3-[[(4-morpholin-4-ylpyrimidin-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-[[3-[[(4-morpholin-4-ylpyrimidin-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)NCc3cccc(CNc4nccc(N5CCOCC5)n4)c3)o1)C(C)(C)CCC2(C)C.
What is the InChIKey of N-[[3-[[(4-morpholin-4-ylpyrimidin-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 UXLPSQVGLDDXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O3/c1-25-19-30-31(37(4,5)13-12-36(30,2)3)22-28(25)21-29-9-10-32(45-29)34(43)39-23-26-7-6-8-27(20-26)24-40-35-38-14-11-33(41-35)42-15-17-44-18-16-42/h6-11,14,19-20,22H,12-13,15-18,21,23-24H2,1-5H3,(H,39,43)(H,38,40,41).
What are the key properties of N-[[3-[[(4-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
N-[[3-[[(4-morpholin-4-ylpyrimidin-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 607.80 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[(4-morpholin-4-ylpyrimidin-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 21047583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).