N-[4-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide

C23H28F2N6O2 — CID 87561158

IUPACN-[4-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(Nc2nc(N3CCC(CNCC(F)F)CC3)c3occc3n2)cc1
InChIInChI=1S/C23H28F2N6O2/c1-15(32)30(2)18-5-3-17(4-6-18)27-23-28-19-9-12-33-21(19)22(29-23)31-10-7-16(8-11-31)13-26-14-20(24)25/h3-6,9,12,16,20,26H,7-8,10-11,13-14H2,1-2H3,(H,27,28,29)
InChIKeyBUPANLURVRUEDS-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.02
Rot. Bonds8

About N-[4-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide

N-[4-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide (PubChem CID 87561158) has the molecular formula C23H28F2N6O2 and a molecular weight of 458.51 g/mol. Its IUPAC name is N-[4-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide
PubChem CID87561158
Molecular FormulaC23H28F2N6O2
Molecular Weight458.51 g/mol
Exact Mass458.22
IUPAC NameN-[4-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(Nc2nc(N3CCC(CNCC(F)F)CC3)c3occc3n2)cc1
InChIInChI=1S/C23H28F2N6O2/c1-15(32)30(2)18-5-3-17(4-6-18)27-23-28-19-9-12-33-21(19)22(29-23)31-10-7-16(8-11-31)13-26-14-20(24)25/h3-6,9,12,16,20,26H,7-8,10-11,13-14H2,1-2H3,(H,27,28,29)
InChIKeyBUPANLURVRUEDS-UHFFFAOYSA-N
XLogP4.02
TPSA86.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-((2-((4-(4-Methyl-1-piperazinyl)phenyl)amino)furo(3,2-d)pyrimidin-4-yl)oxy)phenyl)-2-propenamide
CID 56644522
4-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
CID 156599521
2-methyl-N-(3-morpholinopropyl)benzofuro[3,2-d]pyrimidin-4-amine hydrochloride
CID 6602794
2-methyl-N-(2-morpholinoethyl)benzofuro[3,2-d]pyrimidin-4-amine hydrochloride
CID 6603370
4-Fluoro-N-[3-(1-methyl-piperidin-4-yl)-furo[3,2-b]pyridin-5-yl]-benzamide
CID 9863365
2,4,6-Trifluoro-N-[3-(1-methyl-piperidin-4-yl)-furo[3,2-b]pyridin-5-yl]-benzamide
CID 10000386
2-methyl-2-(4-((2-(2-methyl-1H-benzo[d]imidazol-1-yl)-4-morpholinofuro[3,2-d]pyrimidin-6-yl)methyl)piperazin-1-yl)propanamide
CID 59605328
2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]furo[3,2-d]pyrimidin-4-amine
CID 60167905
N-propyl-4-[[4-(2,2,2-trifluoroethylamino)furo[3,2-d]pyrimidin-2-yl]amino]benzamide
CID 67129951
CID 68751510
CID 68751510
2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(2,2,2-trifluoroethyl)furo[3,2-d]pyrimidine-2,4-diamine
CID 68755406
4-(4-(2-Pivalamidoethyl)piperidin-1-yl)furo[3,2-d]pyrimidine-6-carboxamide
CID 71654987

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide?
The IUPAC name of N-[4-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide (CID 87561158) is N-[4-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide?
The canonical SMILES for N-[4-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide is CC(=O)N(C)c1ccc(Nc2nc(N3CCC(CNCC(F)F)CC3)c3occc3n2)cc1.
What is the InChIKey of N-[4-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide?
The InChIKey is BUPANLURVRUEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N6O2/c1-15(32)30(2)18-5-3-17(4-6-18)27-23-28-19-9-12-33-21(19)22(29-23)31-10-7-16(8-11-31)13-26-14-20(24)25/h3-6,9,12,16,20,26H,7-8,10-11,13-14H2,1-2H3,(H,27,28,29).
What are the key properties of N-[4-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide?
N-[4-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide has a molecular weight of 458.51 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide is sourced from PubChem (CID 87561158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).