5-[1-[[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-4-methyl-1H-pyrimidin-4-yl]-oxidoamino]propan-2-yl]-1,3-dimethyl-8-methylidenepyrido[3,2-d]pyrimidine-2,4-dione

C27H30F2N9O3- — CID 163721330

IUPAC5-[1-[[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-4-methyl-1H-pyrimidin-4-yl]-oxidoamino]propan-2-yl]-1,3-dimethyl-8-methylidenepyrido[3,2-d]pyrimidine-2,4-dione
SMILESC=C1C=CN(C(C)CN([O-])C2(C)C=CNC(c3cnc(N4CC5C(C4)C5(F)F)nc3)=N2)c2c1n(C)c(=O)n(C)c2=O
InChIInChI=1S/C27H30F2N9O3/c1-15-6-9-37(21-20(15)34(4)25(40)35(5)23(21)39)16(2)12-38(41)26(3)7-8-30-22(33-26)17-10-31-24(32-11-17)36-13-18-19(14-36)27(18,28)29/h6-11,16,18-19H,1,12-14H2,2-5H3,(H,30,33)/q-1
InChIKeyHMTDZEPATRCOAK-UHFFFAOYSA-N
MW566.59 g/mol
LogP1.39
Rot. Bonds6

About 5-[1-[[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-4-methyl-1H-pyrimidin-4-yl]-oxidoamino]propan-2-yl]-1,3-dimethyl-8-methylidenepyrido[3,2-d]pyrimidine-2,4-dione

5-[1-[[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-4-methyl-1H-pyrimidin-4-yl]-oxidoamino]propan-2-yl]-1,3-dimethyl-8-methylidenepyrido[3,2-d]pyrimidine-2,4-dione (PubChem CID 163721330) has the molecular formula C27H30F2N9O3- and a molecular weight of 566.59 g/mol. Its IUPAC name is 5-[1-[[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-4-methyl-1H-pyrimidin-4-yl]-oxidoamino]propan-2-yl]-1,3-dimethyl-8-methylidenepyrido[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[1-[[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-4-methyl-1H-pyrimidin-4-yl]-oxidoamino]propan-2-yl]-1,3-dimethyl-8-methylidenepyrido[3,2-d]pyrimidine-2,4-dione
PubChem CID163721330
Molecular FormulaC27H30F2N9O3-
Molecular Weight566.59 g/mol
Exact Mass566.24
IUPAC Name5-[1-[[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-4-methyl-1H-pyrimidin-4-yl]-oxidoamino]propan-2-yl]-1,3-dimethyl-8-methylidenepyrido[3,2-d]pyrimidine-2,4-dione
SMILESC=C1C=CN(C(C)CN([O-])C2(C)C=CNC(c3cnc(N4CC5C(C4)C5(F)F)nc3)=N2)c2c1n(C)c(=O)n(C)c2=O
InChIInChI=1S/C27H30F2N9O3/c1-15-6-9-37(21-20(15)34(4)25(40)35(5)23(21)39)16(2)12-38(41)26(3)7-8-30-22(33-26)17-10-31-24(32-11-17)36-13-18-19(14-36)27(18,28)29/h6-11,16,18-19H,1,12-14H2,2-5H3,(H,30,33)/q-1
InChIKeyHMTDZEPATRCOAK-UHFFFAOYSA-N
XLogP1.39
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.59
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[1-[[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-4-methyl-1H-pyrimidin-4-yl]-oxidoamino]propan-2-yl]-1,3-dimethyl-8-methylidenepyrido[3,2-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-4-methyl-1H-pyrimidin-4-yl]-oxidoamino]propan-2-yl]-1,3-dimethyl-8-methylidenepyrido[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[1-[[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-4-methyl-1H-pyrimidin-4-yl]-oxidoamino]propan-2-yl]-1,3-dimethyl-8-methylidenepyrido[3,2-d]pyrimidine-2,4-dione (CID 163721330) is 5-[1-[[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-4-methyl-1H-pyrimidin-4-yl]-oxidoamino]propan-2-yl]-1,3-dimethyl-8-methylidenepyrido[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[1-[[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-4-methyl-1H-pyrimidin-4-yl]-oxidoamino]propan-2-yl]-1,3-dimethyl-8-methylidenepyrido[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[1-[[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-4-methyl-1H-pyrimidin-4-yl]-oxidoamino]propan-2-yl]-1,3-dimethyl-8-methylidenepyrido[3,2-d]pyrimidine-2,4-dione is C=C1C=CN(C(C)CN([O-])C2(C)C=CNC(c3cnc(N4CC5C(C4)C5(F)F)nc3)=N2)c2c1n(C)c(=O)n(C)c2=O.
What is the InChIKey of 5-[1-[[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-4-methyl-1H-pyrimidin-4-yl]-oxidoamino]propan-2-yl]-1,3-dimethyl-8-methylidenepyrido[3,2-d]pyrimidine-2,4-dione?
The InChIKey is HMTDZEPATRCOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N9O3/c1-15-6-9-37(21-20(15)34(4)25(40)35(5)23(21)39)16(2)12-38(41)26(3)7-8-30-22(33-26)17-10-31-24(32-11-17)36-13-18-19(14-36)27(18,28)29/h6-11,16,18-19H,1,12-14H2,2-5H3,(H,30,33)/q-1.
What are the key properties of 5-[1-[[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-4-methyl-1H-pyrimidin-4-yl]-oxidoamino]propan-2-yl]-1,3-dimethyl-8-methylidenepyrido[3,2-d]pyrimidine-2,4-dione?
5-[1-[[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-4-methyl-1H-pyrimidin-4-yl]-oxidoamino]propan-2-yl]-1,3-dimethyl-8-methylidenepyrido[3,2-d]pyrimidine-2,4-dione has a molecular weight of 566.59 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-4-methyl-1H-pyrimidin-4-yl]-oxidoamino]propan-2-yl]-1,3-dimethyl-8-methylidenepyrido[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 163721330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).