6-[[4-[4-[1-(2,2-difluoroethylamino)ethyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C25H30F2N6O3 — CID 56960780

IUPAC6-[[4-[4-[1-(2,2-difluoroethylamino)ethyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC(NCC(F)F)C1CCN(c2nc(Nc3ccc4c(c3)NC(=O)C(C)(C)O4)nc3ccoc23)CC1
InChIInChI=1S/C25H30F2N6O3/c1-14(28-13-20(26)27)15-6-9-33(10-7-15)22-21-17(8-11-35-21)31-24(32-22)29-16-4-5-19-18(12-16)30-23(34)25(2,3)36-19/h4-5,8,11-12,14-15,20,28H,6-7,9-10,13H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyNNAZIWNTUCQRHI-UHFFFAOYSA-N
MW500.55 g/mol
LogP4.54
Rot. Bonds7

About 6-[[4-[4-[1-(2,2-difluoroethylamino)ethyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

6-[[4-[4-[1-(2,2-difluoroethylamino)ethyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 56960780) has the molecular formula C25H30F2N6O3 and a molecular weight of 500.55 g/mol. Its IUPAC name is 6-[[4-[4-[1-(2,2-difluoroethylamino)ethyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[4-[4-[1-(2,2-difluoroethylamino)ethyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID56960780
Molecular FormulaC25H30F2N6O3
Molecular Weight500.55 g/mol
Exact Mass500.23
IUPAC Name6-[[4-[4-[1-(2,2-difluoroethylamino)ethyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC(NCC(F)F)C1CCN(c2nc(Nc3ccc4c(c3)NC(=O)C(C)(C)O4)nc3ccoc23)CC1
InChIInChI=1S/C25H30F2N6O3/c1-14(28-13-20(26)27)15-6-9-33(10-7-15)22-21-17(8-11-35-21)31-24(32-22)29-16-4-5-19-18(12-16)30-23(34)25(2,3)36-19/h4-5,8,11-12,14-15,20,28H,6-7,9-10,13H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyNNAZIWNTUCQRHI-UHFFFAOYSA-N
XLogP4.54
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[4-[4-[1-(2,2-difluoroethylamino)ethyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-[1-(2,2-difluoroethylamino)ethyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[4-[4-[1-(2,2-difluoroethylamino)ethyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 56960780) is 6-[[4-[4-[1-(2,2-difluoroethylamino)ethyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[4-[4-[1-(2,2-difluoroethylamino)ethyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[4-[4-[1-(2,2-difluoroethylamino)ethyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CC(NCC(F)F)C1CCN(c2nc(Nc3ccc4c(c3)NC(=O)C(C)(C)O4)nc3ccoc23)CC1.
What is the InChIKey of 6-[[4-[4-[1-(2,2-difluoroethylamino)ethyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is NNAZIWNTUCQRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N6O3/c1-14(28-13-20(26)27)15-6-9-33(10-7-15)22-21-17(8-11-35-21)31-24(32-22)29-16-4-5-19-18(12-16)30-23(34)25(2,3)36-19/h4-5,8,11-12,14-15,20,28H,6-7,9-10,13H2,1-3H3,(H,30,34)(H,29,31,32).
What are the key properties of 6-[[4-[4-[1-(2,2-difluoroethylamino)ethyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
6-[[4-[4-[1-(2,2-difluoroethylamino)ethyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 500.55 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[4-[1-(2,2-difluoroethylamino)ethyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 56960780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).