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

C24H30N6O3 — CID 70143197

IUPAC6-[[4-[4-(aminomethyl)-4-ethylpiperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCCC1(CN)CCN(c2nc(Nc3ccc4c(c3)NC(=O)C(C)(C)O4)nc3ccoc23)CC1
InChIInChI=1S/C24H30N6O3/c1-4-24(14-25)8-10-30(11-9-24)20-19-16(7-12-32-19)28-22(29-20)26-15-5-6-18-17(13-15)27-21(31)23(2,3)33-18/h5-7,12-13H,4,8-11,14,25H2,1-3H3,(H,27,31)(H,26,28,29)
InChIKeyPCGQBQMSRNFCOK-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.03
Rot. Bonds5

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

6-[[4-[4-(aminomethyl)-4-ethylpiperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 70143197) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 6-[[4-[4-(aminomethyl)-4-ethylpiperidin-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-(aminomethyl)-4-ethylpiperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID70143197
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name6-[[4-[4-(aminomethyl)-4-ethylpiperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCCC1(CN)CCN(c2nc(Nc3ccc4c(c3)NC(=O)C(C)(C)O4)nc3ccoc23)CC1
InChIInChI=1S/C24H30N6O3/c1-4-24(14-25)8-10-30(11-9-24)20-19-16(7-12-32-19)28-22(29-20)26-15-5-6-18-17(13-15)27-21(31)23(2,3)33-18/h5-7,12-13H,4,8-11,14,25H2,1-3H3,(H,27,31)(H,26,28,29)
InChIKeyPCGQBQMSRNFCOK-UHFFFAOYSA-N
XLogP4.03
TPSA118.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-(aminomethyl)-4-ethylpiperidin-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-(aminomethyl)-4-ethylpiperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 70143197) is 6-[[4-[4-(aminomethyl)-4-ethylpiperidin-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-(aminomethyl)-4-ethylpiperidin-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-(aminomethyl)-4-ethylpiperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CCC1(CN)CCN(c2nc(Nc3ccc4c(c3)NC(=O)C(C)(C)O4)nc3ccoc23)CC1.
What is the InChIKey of 6-[[4-[4-(aminomethyl)-4-ethylpiperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is PCGQBQMSRNFCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-4-24(14-25)8-10-30(11-9-24)20-19-16(7-12-32-19)28-22(29-20)26-15-5-6-18-17(13-15)27-21(31)23(2,3)33-18/h5-7,12-13H,4,8-11,14,25H2,1-3H3,(H,27,31)(H,26,28,29).
What are the key properties of 6-[[4-[4-(aminomethyl)-4-ethylpiperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
6-[[4-[4-(aminomethyl)-4-ethylpiperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 450.54 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[4-(aminomethyl)-4-ethylpiperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 70143197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).