3-[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid

C21H26N6O6 — CID 71194377

IUPAC3-[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid
SMILESCC1(C)OC2C(CCC(=O)O)OC(Nc3ncnc(NC(=O)Nc4ccccc4)c3N)C2O1
InChIInChI=1S/C21H26N6O6/c1-21(2)32-15-12(8-9-13(28)29)31-19(16(15)33-21)26-17-14(22)18(24-10-23-17)27-20(30)25-11-6-4-3-5-7-11/h3-7,10,12,15-16,19H,8-9,22H2,1-2H3,(H,28,29)(H3,23,24,25,26,27,30)
InChIKeyIUBQPRFFKYZMAP-UHFFFAOYSA-N
MW458.48 g/mol
LogP2.22
Rot. Bonds7

About 3-[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid

3-[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid (PubChem CID 71194377) has the molecular formula C21H26N6O6 and a molecular weight of 458.48 g/mol. Its IUPAC name is 3-[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid
PubChem CID71194377
Molecular FormulaC21H26N6O6
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Name3-[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid
SMILESCC1(C)OC2C(CCC(=O)O)OC(Nc3ncnc(NC(=O)Nc4ccccc4)c3N)C2O1
InChIInChI=1S/C21H26N6O6/c1-21(2)32-15-12(8-9-13(28)29)31-19(16(15)33-21)26-17-14(22)18(24-10-23-17)27-20(30)25-11-6-4-3-5-7-11/h3-7,10,12,15-16,19H,8-9,22H2,1-2H3,(H,28,29)(H3,23,24,25,26,27,30)
InChIKeyIUBQPRFFKYZMAP-UHFFFAOYSA-N
XLogP2.22
TPSA169.95 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid?
The IUPAC name of 3-[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid (CID 71194377) is 3-[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid?
The canonical SMILES for 3-[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid is CC1(C)OC2C(CCC(=O)O)OC(Nc3ncnc(NC(=O)Nc4ccccc4)c3N)C2O1.
What is the InChIKey of 3-[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid?
The InChIKey is IUBQPRFFKYZMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O6/c1-21(2)32-15-12(8-9-13(28)29)31-19(16(15)33-21)26-17-14(22)18(24-10-23-17)27-20(30)25-11-6-4-3-5-7-11/h3-7,10,12,15-16,19H,8-9,22H2,1-2H3,(H,28,29)(H3,23,24,25,26,27,30).
What are the key properties of 3-[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid?
3-[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid has a molecular weight of 458.48 g/mol, XLogP of 2.22, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid is sourced from PubChem (CID 71194377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).