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

C33H38FN5O2 — CID 21047538

IUPACN-[[3-[[(4-amino-5-fluoropyrimidin-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(CNc4ncc(F)c(N)n4)c3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C33H38FN5O2/c1-20-13-25-26(33(4,5)12-11-32(25,2)3)16-23(20)15-24-9-10-28(41-24)30(40)36-17-21-7-6-8-22(14-21)18-37-31-38-19-27(34)29(35)39-31/h6-10,13-14,16,19H,11-12,15,17-18H2,1-5H3,(H,36,40)(H3,35,37,38,39)
InChIKeyOSXXVJZENJHFIS-UHFFFAOYSA-N
MW555.70 g/mol
LogP6.58
Rot. Bonds8

About N-[[3-[[(4-amino-5-fluoropyrimidin-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-amino-5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (PubChem CID 21047538) has the molecular formula C33H38FN5O2 and a molecular weight of 555.70 g/mol. Its IUPAC name is N-[[3-[[(4-amino-5-fluoropyrimidin-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-amino-5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
PubChem CID21047538
Molecular FormulaC33H38FN5O2
Molecular Weight555.70 g/mol
Exact Mass555.30
IUPAC NameN-[[3-[[(4-amino-5-fluoropyrimidin-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(CNc4ncc(F)c(N)n4)c3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C33H38FN5O2/c1-20-13-25-26(33(4,5)12-11-32(25,2)3)16-23(20)15-24-9-10-28(41-24)30(40)36-17-21-7-6-8-22(14-21)18-37-31-38-19-27(34)29(35)39-31/h6-10,13-14,16,19H,11-12,15,17-18H2,1-5H3,(H,36,40)(H3,35,37,38,39)
InChIKeyOSXXVJZENJHFIS-UHFFFAOYSA-N
XLogP6.58
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[3-[[(4-amino-5-fluoropyrimidin-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-amino-5-fluoropyrimidin-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-amino-5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (CID 21047538) is N-[[3-[[(4-amino-5-fluoropyrimidin-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-amino-5-fluoropyrimidin-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-amino-5-fluoropyrimidin-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(CNc4ncc(F)c(N)n4)c3)o1)C(C)(C)CCC2(C)C.
What is the InChIKey of N-[[3-[[(4-amino-5-fluoropyrimidin-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 OSXXVJZENJHFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5O2/c1-20-13-25-26(33(4,5)12-11-32(25,2)3)16-23(20)15-24-9-10-28(41-24)30(40)36-17-21-7-6-8-22(14-21)18-37-31-38-19-27(34)29(35)39-31/h6-10,13-14,16,19H,11-12,15,17-18H2,1-5H3,(H,36,40)(H3,35,37,38,39).
What are the key properties of N-[[3-[[(4-amino-5-fluoropyrimidin-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-amino-5-fluoropyrimidin-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 555.70 g/mol, XLogP of 6.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[(4-amino-5-fluoropyrimidin-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 21047538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).